Tm5Ti5O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778664 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

Tm5Ti5O17

MP-ID

mp-778664

Elements

Sites

Density

6.8525

g/cm³

Volume

657.19

Å³

Cell a

3.8023

Cell b

5.4230

Cell c

31.8721

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic 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
11.10	7.9680	11.3	(0,0,4)
16.58	5.3461	2.5	(0,1,1)
16.69	5.3120	17.8	(0,0,6)
17.27	5.1339	3.1	(0,1,2)
18.37	4.8301	11.5	(0,1,3)
19.80	4.4832	1.5	(0,1,4)
21.51	4.1305	49.6	(0,1,5)
22.31	3.9840	8.5	(0,0,8)
23.44	3.7948	2.2	(0,1,6)
23.56	3.7755	11.9	(1,0,1)
25.55	3.4871	3.2	(0,1,7)
27.79	3.2107	4.7	(0,1,8)
27.99	3.1872	21.9	(0,0,10)
28.67	3.1133	3.7	(1,1,0)
28.81	3.0985	7.4	(1,1,1)
29.23	3.0555	16.2	(1,1,2)
29.91	2.9876	1.7	(1,1,3)
30.14	2.9651	10.3	(0,1,9)
30.63	2.9185	5.6	(1,0,7)
30.84	2.8998	100.0	(1,1,4)
31.99	2.7975	2.3	(1,1,5)
32.59	2.7478	1.2	(0,1,10)
33.04	2.7115	29.0	(0,2,0)
33.16	2.7017	3.5	(0,2,1)

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Energy Properties

Formation Energy/atom

-3.69789

eV/atom

Energy/atom

-9.10549

eV/atom

Energy above Hull

0.0941

eV/atom

Uncorrected Energy

-8.6729

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9352

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.630

Element Family

Metalloid-Nonmetal

Solute Fraction

0.370

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9159

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6146

J/mol·K

Ω Parameter

0.0596

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9915

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8337

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

O-rich Multi-Component

Matrix Element

O · 0.630

Related Tasks

Related computation task IDs (2)

aaabzltr aaaedqoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778664

Reference Citation

The crystal structure and related material properties of Tm5Ti5O17 were obtained from the Materials Project database (MP-ID: mp-778664, 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

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Raw CIF Data

# generated using pymatgen
data_Tm5Ti5O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80225400
_cell_length_b   5.42297000
_cell_length_c   31.87211800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Ti5O17
_chemical_formula_sum   'Tm10 Ti10 O34'
_cell_volume   657.18743588
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.00000000  0.18215400  0.01918500  1.0
  Tm  Tm1  1  0.00000000  0.74288500  0.69786200  1.0
  Tm  Tm2  1  0.00000000  0.26976500  0.79297200  1.0
  Tm  Tm3  1  0.00000000  0.32061600  0.56827400  1.0
  Tm  Tm4  1  0.00000000  0.79392100  0.89133800  1.0
  Tm  Tm5  1  0.50000000  0.25711500  0.19786200  1.0
  Tm  Tm6  1  0.50000000  0.81784600  0.51918500  1.0
  Tm  Tm7  1  0.50000000  0.73023500  0.29297200  1.0
  Tm  Tm8  1  0.50000000  0.67938400  0.06827400  1.0
  Tm  Tm9  1  0.50000000  0.20607900  0.39133800  1.0
  Ti  Ti10  1  0.00000000  0.75231800  0.20625900  1.0
  Ti  Ti11  1  0.00000000  0.25785900  0.29712100  1.0
  Ti  Ti12  1  0.00000000  0.76055000  0.38176100  1.0
  Ti  Ti13  1  0.00000000  0.28428400  0.46837100  1.0
  Ti  Ti14  1  0.50000000  0.77288100  0.61934100  1.0
  Ti  Ti15  1  0.50000000  0.24768200  0.70625900  1.0
  Ti  Ti16  1  0.50000000  0.74214100  0.79712100  1.0
  Ti  Ti17  1  0.50000000  0.23945000  0.88176100  1.0
  Ti  Ti18  1  0.50000000  0.71571600  0.96837100  1.0
  Ti  Ti19  1  0.00000000  0.22711900  0.11934100  1.0
  O  O20  1  0.00000000  0.18629900  0.71801100  1.0
  O  O21  1  0.00000000  0.68859800  0.79790200  1.0
  O  O22  1  0.00000000  0.19789900  0.87045300  1.0
  O  O23  1  0.00000000  0.45769100  0.07030700  1.0
  O  O24  1  0.00000000  0.96107100  0.08105600  1.0
  O  O25  1  0.00000000  0.74648100  0.96296900  1.0
  O  O26  1  0.00000000  0.54226700  0.16260400  1.0
  O  O27  1  0.00000000  0.07092400  0.17626300  1.0
  O  O28  1  0.00000000  0.95916300  0.26872400  1.0
  O  O29  1  0.00000000  0.45172800  0.24189000  1.0
  O  O30  1  0.50000000  0.87883000  0.85167100  1.0
  O  O31  1  0.50000000  0.39041800  0.82495500  1.0
  O  O32  1  0.50000000  0.44755400  0.00830700  1.0
  O  O33  1  0.50000000  0.94813100  0.01756600  1.0
  O  O34  1  0.50000000  0.01320000  0.92741100  1.0
  O  O35  1  0.50000000  0.53267200  0.91221800  1.0
  O  O36  1  0.50000000  0.27682300  0.12625800  1.0
  O  O37  1  0.50000000  0.81370100  0.21801100  1.0
  O  O38  1  0.50000000  0.31140200  0.29790200  1.0
  O  O39  1  0.50000000  0.80210100  0.37045300  1.0
  O  O40  1  0.50000000  0.25351900  0.46296900  1.0
  O  O41  1  0.50000000  0.54230900  0.57030700  1.0
  O  O42  1  0.50000000  0.03892900  0.58105600  1.0
  O  O43  1  0.50000000  0.45773300  0.66260400  1.0
  O  O44  1  0.50000000  0.92907600  0.67626300  1.0
  O  O45  1  0.50000000  0.54827200  0.74189000  1.0
  O  O46  1  0.50000000  0.04083700  0.76872400  1.0
  O  O47  1  0.00000000  0.12117000  0.35167100  1.0
  O  O48  1  0.00000000  0.60958200  0.32495500  1.0
  O  O49  1  0.00000000  0.98680000  0.42741100  1.0
  O  O50  1  0.00000000  0.46732800  0.41221800  1.0
  O  O51  1  0.00000000  0.55244600  0.50830700  1.0
  O  O52  1  0.00000000  0.05186900  0.51756600  1.0
  O  O53  1  0.00000000  0.72317700  0.62625800  1.0

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