Li17Ti20O40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-677305 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li17Ti20O40

MP-ID

mp-677305

Elements

Sites

Density

4.0117

g/cm³

Volume

710.01

Å³

Cell a

2.9491

Cell b

9.5955

Cell c

25.4960

α Angle

79.77

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.49	4.7985	100.0	(0,1,5)
35.90	2.5012	29.4	(1,2,0)
36.28	2.4759	14.2	(0,3,-5)
37.45	2.4014	5.1	(1,1,-5)
37.49	2.3992	2.5	(0,2,10)
38.12	2.3607	2.5	(0,4,0)
43.71	2.0711	63.0	(1,3,5)
43.76	2.0686	30.4	(0,2,-10)
47.58	1.9110	10.1	(1,0,10)
48.39	1.8811	4.9	(0,5,5)
57.63	1.5995	2.2	(0,3,15)
57.65	1.5990	3.8	(0,1,-15)
57.82	1.5946	8.1	(1,4,10)
63.04	1.4745	8.8	(2,0,0)
63.13	1.4726	16.3	(1,1,15)
64.00	1.4547	16.0	(1,5,-5)
64.01	1.4546	8.0	(0,6,10)
66.32	1.4095	4.6	(2,1,5)
67.05	1.3959	4.1	(1,4,-10)
67.45	1.3885	4.3	(1,6,0)
74.97	1.2669	2.7	(2,3,-5)
76.11	1.2506	1.0	(2,4,0)
76.28	1.2483	1.2	(0,7,-5)
79.89	1.2007	7.5	(2,2,-10)

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Energy Properties

Formation Energy/atom

-2.99725

eV/atom

Energy/atom

-8.03985

eV/atom

Energy above Hull

0.0549

eV/atom

Uncorrected Energy

-7.6830

eV/atom

Volume/atom

9.22

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5819

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.519

Element Family

Metalloid-Nonmetal

Solute Fraction

0.481

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0239

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5125

J/mol·K

Ω Parameter

0.0510

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0951

smaller = more stable mixing

VEC

3.338

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9320

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.519

Related Tasks

Related computation task IDs (2)

aaacfdbh aaaedpjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-677305

Reference Citation

The crystal structure and related material properties of Li17Ti20O40 were obtained from the Materials Project database (MP-ID: mp-677305, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li17Ti20O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94905800
_cell_length_b   9.59547500
_cell_length_c   25.49598245
_cell_angle_alpha   79.77004451
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li17Ti20O40
_chemical_formula_sum   'Li17 Ti20 O40'
_cell_volume   710.00605232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.00000000  0.99982600  0.10177000  1.0
  Li  Li1  1  0.00000000  0.49958300  0.80279400  1.0
  Li  Li2  1  0.50000000  0.75050100  0.14960600  1.0
  Li  Li3  1  0.50000000  0.24781700  0.25033700  1.0
  Li  Li4  1  0.50000000  0.24550700  0.44888200  1.0
  Li  Li5  1  0.50000000  0.75116500  0.34923100  1.0
  Li  Li6  1  0.50000000  0.24883500  0.65076900  1.0
  Li  Li7  1  0.50000000  0.75449300  0.55111800  1.0
  Li  Li8  1  0.50000000  0.24949900  0.85039400  1.0
  Li  Li9  1  0.50000000  0.75218300  0.74966300  1.0
  Li  Li10  1  0.50000000  0.74733900  0.95111200  1.0
  Li  Li11  1  0.50000000  0.25266100  0.04888800  1.0
  Li  Li12  1  0.00000000  0.50041700  0.19720600  1.0
  Li  Li13  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li14  1  0.00000000  0.49796400  0.40024900  1.0
  Li  Li15  1  0.00000000  0.50203600  0.59975100  1.0
  Li  Li16  1  0.00000000  0.00017400  0.89823000  1.0
  Ti  Ti17  1  0.00000000  0.25036100  0.14966400  1.0
  Ti  Ti18  1  0.00000000  0.25407900  0.95081600  1.0
  Ti  Ti19  1  0.50000000  0.99358700  0.20585200  1.0
  Ti  Ti20  1  0.50000000  0.99850300  0.39523900  1.0
  Ti  Ti21  1  0.50000000  0.49983700  0.29906200  1.0
  Ti  Ti22  1  0.50000000  0.00149700  0.60476100  1.0
  Ti  Ti23  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti24  1  0.50000000  0.50016300  0.70093800  1.0
  Ti  Ti25  1  0.50000000  0.00641300  0.79414800  1.0
  Ti  Ti26  1  0.50000000  0.49453300  0.90635500  1.0
  Ti  Ti27  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti28  1  0.50000000  0.50546700  0.09364500  1.0
  Ti  Ti29  1  0.00000000  0.75241800  0.25021200  1.0
  Ti  Ti30  1  0.00000000  0.24364600  0.34900700  1.0
  Ti  Ti31  1  0.00000000  0.25634300  0.54859600  1.0
  Ti  Ti32  1  0.00000000  0.24758200  0.74978800  1.0
  Ti  Ti33  1  0.00000000  0.74365700  0.45140400  1.0
  Ti  Ti34  1  0.00000000  0.75635400  0.65099300  1.0
  Ti  Ti35  1  0.00000000  0.74963900  0.85033600  1.0
  Ti  Ti36  1  0.00000000  0.74592100  0.04918400  1.0
  O  O37  1  0.00000000  0.37602000  0.47458800  1.0
  O  O38  1  0.00000000  0.12125200  0.02414200  1.0
  O  O39  1  0.00000000  0.37922300  0.67659200  1.0
  O  O40  1  0.00000000  0.62398000  0.52541200  1.0
  O  O41  1  0.00000000  0.87818400  0.17694300  1.0
  O  O42  1  0.00000000  0.62372400  0.72460400  1.0
  O  O43  1  0.00000000  0.37091000  0.07836000  1.0
  O  O44  1  0.00000000  0.62909000  0.92164000  1.0
  O  O45  1  0.50000000  0.36179800  0.97564500  1.0
  O  O46  1  0.50000000  0.37478200  0.17064200  1.0
  O  O47  1  0.50000000  0.87542100  0.07300100  1.0
  O  O48  1  0.50000000  0.86159300  0.27474300  1.0
  O  O49  1  0.50000000  0.37179700  0.37183600  1.0
  O  O50  1  0.50000000  0.37587400  0.77399400  1.0
  O  O51  1  0.50000000  0.13346200  0.32563500  1.0
  O  O52  1  0.50000000  0.87447200  0.47219600  1.0
  O  O53  1  0.50000000  0.37348000  0.57453000  1.0
  O  O54  1  0.50000000  0.12552800  0.52780400  1.0
  O  O55  1  0.50000000  0.86653800  0.67436500  1.0
  O  O56  1  0.50000000  0.62652000  0.42547000  1.0
  O  O57  1  0.50000000  0.13840700  0.72525700  1.0
  O  O58  1  0.50000000  0.87453800  0.87148100  1.0
  O  O59  1  0.50000000  0.62820300  0.62816400  1.0
  O  O60  1  0.50000000  0.62521800  0.82935800  1.0
  O  O61  1  0.50000000  0.12457900  0.92699900  1.0
  O  O62  1  0.50000000  0.63820200  0.02435500  1.0
  O  O63  1  0.50000000  0.12546200  0.12851900  1.0
  O  O64  1  0.50000000  0.62412600  0.22600600  1.0
  O  O65  1  0.00000000  0.86875200  0.37888800  1.0
  O  O66  1  0.00000000  0.62235600  0.12249900  1.0
  O  O67  1  0.00000000  0.37627600  0.27539600  1.0
  O  O68  1  0.00000000  0.87996200  0.57795700  1.0
  O  O69  1  0.00000000  0.62077700  0.32340800  1.0
  O  O70  1  0.00000000  0.87096600  0.77899600  1.0
  O  O71  1  0.00000000  0.87874800  0.97585800  1.0
  O  O72  1  0.00000000  0.12903400  0.22100400  1.0
  O  O73  1  0.00000000  0.12003800  0.42204300  1.0
  O  O74  1  0.00000000  0.37764400  0.87750100  1.0
  O  O75  1  0.00000000  0.13124800  0.62111200  1.0
  O  O76  1  0.00000000  0.12181600  0.82305700  1.0

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