LiTi2NbCu2O9

High-Entropy Materials HEA

MP-ID: mp-938535 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiTi2NbCu2O9

MP-ID

mp-938535

Elements

Sites

Density

4.8844

g/cm³

Volume

634.61

Å³

Cell a

6.4751

Cell b

6.5292

Cell c

16.3683

α Angle

97.69

β Angle

97.35

γ Angle

109.66

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
5.54	15.9396	2.6	(0,0,1)
14.67	6.0374	1.1	(0,1,0)
14.78	5.9921	84.1	(1,0,0)
14.80	5.9864	4.5	(1,0,-1)
16.68	5.3148	17.2	(1,-1,0)
16.74	5.2948	3.1	(1,0,1)
16.78	5.2830	3.8	(1,0,-2)
17.58	5.0454	4.2	(1,-1,1)
17.60	5.0384	3.2	(1,-1,-1)
20.06	4.4265	3.3	(1,-1,2)
20.06	4.4261	3.4	(0,1,-3)
20.10	4.4170	2.7	(1,-1,-2)
20.12	4.4125	2.0	(1,0,2)
20.18	4.4011	15.7	(1,0,-3)
23.65	3.7619	11.1	(1,-1,3)
23.71	3.7532	10.7	(1,-1,-3)
23.76	3.7454	2.5	(1,1,-1)
24.36	3.6534	7.0	(1,0,3)
24.40	3.6473	10.2	(1,1,0)
24.42	3.6448	1.8	(1,1,-2)
24.43	3.6443	1.5	(1,0,-4)
26.28	3.3917	1.3	(1,1,1)
26.31	3.3877	1.5	(1,1,-3)
27.90	3.1982	1.0	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.55056

eV/atom

Energy/atom

-5.91932

eV/atom

Energy above Hull

2.0706

eV/atom

Uncorrected Energy

-5.5071

eV/atom

Volume/atom

10.58

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0683

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2049

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0173

J/mol·K

Ω Parameter

0.1067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.559%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9334

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7486

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbkjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-938535

Reference Citation

The crystal structure and related material properties of LiTi2NbCu2O9 were obtained from the Materials Project database (MP-ID: mp-938535, 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_LiTi2NbCu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47508900
_cell_length_b   6.52914968
_cell_length_c   16.36826850
_cell_angle_alpha   97.69497892
_cell_angle_beta   97.35475039
_cell_angle_gamma   109.65517820
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2NbCu2O9
_chemical_formula_sum   'Li4 Ti8 Nb4 Cu8 O36'
_cell_volume   634.61038402
_cell_formula_units_Z   4
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  0.03143800  0.94854200  0.97672100  1.0
  Li  Li1  1  0.00379200  0.50161200  0.83221100  1.0
  Li  Li2  1  0.01295000  0.91259600  0.67935600  1.0
  Li  Li3  1  0.06959200  0.11104800  0.32504000  1.0
  Ti  Ti4  1  0.01739700  0.49172300  0.66442800  1.0
  Ti  Ti5  1  0.01389600  0.01050300  0.49810900  1.0
  Ti  Ti6  1  0.00269200  0.51398500  0.33457800  1.0
  Ti  Ti7  1  0.99994900  0.99099200  0.82865300  1.0
  Ti  Ti8  1  0.51451000  0.50661900  0.49604400  1.0
  Ti  Ti9  1  0.99309700  0.48212200  0.00278700  1.0
  Ti  Ti10  1  0.52181200  0.50983300  0.16598000  1.0
  Ti  Ti11  1  0.01503700  0.01535400  0.16517400  1.0
  Nb  Nb12  1  0.48820600  0.49054300  0.83347300  1.0
  Nb  Nb13  1  0.50676900  0.99870000  0.66301100  1.0
  Nb  Nb14  1  0.51439300  0.00217200  0.33182700  1.0
  Nb  Nb15  1  0.50990100  0.99531600  0.00318600  1.0
  Cu  Cu16  1  0.49647600  0.99864300  0.83424300  1.0
  Cu  Cu17  1  0.51039600  0.49952700  0.66318200  1.0
  Cu  Cu18  1  0.50274700  0.00296100  0.49876400  1.0
  Cu  Cu19  1  0.49621100  0.49767300  0.33267500  1.0
  Cu  Cu20  1  0.00126100  0.50147700  0.49962800  1.0
  Cu  Cu21  1  0.50216600  0.50115500  0.00207600  1.0
  Cu  Cu22  1  0.49587700  0.99810000  0.16955700  1.0
  Cu  Cu23  1  0.00481700  0.50095000  0.16576200  1.0
  O  O24  1  0.81990900  0.30157100  0.96136800  1.0
  O  O25  1  0.87174000  0.18880500  0.76997700  1.0
  O  O26  1  0.82728900  0.71355100  0.82152500  1.0
  O  O27  1  0.82480300  0.31439500  0.62271400  1.0
  O  O28  1  0.70103200  0.87136000  0.94094900  1.0
  O  O29  1  0.48833000  0.17608700  0.89850900  1.0
  O  O30  1  0.70012800  0.52336500  0.72420500  1.0
  O  O31  1  0.87504000  0.17965100  0.43367600  1.0
  O  O32  1  0.81539600  0.68828000  0.49607800  1.0
  O  O33  1  0.31082400  0.48790600  0.94204000  1.0
  O  O34  1  0.49679000  0.81831400  0.77172600  1.0
  O  O35  1  0.69763300  0.86902100  0.60622600  1.0
  O  O36  1  0.82948000  0.30625700  0.28965700  1.0
  O  O37  1  0.48949100  0.18476100  0.56157500  1.0
  O  O38  1  0.30492700  0.13132600  0.72465700  1.0
  O  O39  1  0.68779500  0.50803700  0.39285500  1.0
  O  O40  1  0.86836200  0.18106200  0.10537700  1.0
  O  O41  1  0.17920700  0.28969800  0.84166200  1.0
  O  O42  1  0.82101700  0.68795900  0.16372300  1.0
  O  O43  1  0.12362800  0.81452200  0.89754300  1.0
  O  O44  1  0.31065500  0.48715600  0.60604100  1.0
  O  O45  1  0.68988900  0.86665600  0.27289800  1.0
  O  O46  1  0.51046400  0.81897300  0.43738300  1.0
  O  O47  1  0.18374200  0.70678700  0.70204000  1.0
  O  O48  1  0.47894600  0.17986500  0.23190700  1.0
  O  O49  1  0.30061100  0.12684600  0.39103300  1.0
  O  O50  1  0.70057300  0.52309000  0.05926800  1.0
  O  O51  1  0.18071200  0.30954300  0.50183100  1.0
  O  O52  1  0.12927700  0.82427300  0.56249000  1.0
  O  O53  1  0.30338800  0.48488400  0.27335200  1.0
  O  O54  1  0.50736700  0.81527900  0.10704800  1.0
  O  O55  1  0.30992300  0.13144500  0.06073300  1.0
  O  O56  1  0.17515100  0.68894800  0.37706700  1.0
  O  O57  1  0.17940300  0.30413300  0.17109600  1.0
  O  O58  1  0.12454600  0.81889100  0.23151500  1.0
  O  O59  1  0.17715100  0.69515600  0.04179100  1.0

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