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

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 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)

Get direct link

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

2.5279

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link