LiNbCrO4

High-Entropy Materials HEA

MP-ID: mp-755005 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

LiNbCrO4

MP-ID

mp-755005

Elements

Sites

Density

4.4484

g/cm³

Volume

322.29

Å³

Cell a

6.1424

Cell b

6.1511

Cell c

10.3908

α Angle

87.88

β Angle

105.11

γ Angle

60.19

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
17.55	5.0532	100.0	(0,1,1)
17.58	5.0459	99.4	(1,0,0)
17.99	4.9311	36.0	(1,1,-1)
18.05	4.9155	35.8	(0,0,2)
20.17	4.4018	12.7	(1,1,1)
28.97	3.0822	6.5	(1,-1,-1)
30.10	2.9694	3.3	(1,1,-3)
33.81	2.6512	15.6	(1,2,2)
33.85	2.6481	15.6	(2,1,1)
34.03	2.6345	5.0	(2,2,0)
34.13	2.6273	4.9	(1,1,3)
34.29	2.6152	6.2	(0,2,0)
34.33	2.6120	6.2	(2,0,-2)
34.34	2.6117	6.3	(1,-1,-3)
34.35	2.6109	6.2	(1,-1,1)
35.01	2.5629	18.5	(1,2,-2)
35.04	2.5607	18.4	(2,1,-3)
35.09	2.5575	18.5	(0,1,-3)
35.09	2.5573	18.5	(1,0,-4)
35.53	2.5266	12.6	(0,2,2)
35.58	2.5230	12.5	(2,0,0)
36.44	2.4655	11.9	(2,2,-2)
36.56	2.4577	11.9	(0,0,4)
41.01	2.2009	46.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.56723

eV/atom

Energy/atom

-8.48939

eV/atom

Energy above Hull

0.0811

eV/atom

Uncorrected Energy

-7.8113

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.6916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0008

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.5306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0229

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnm aaacwxju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755005

Reference Citation

The crystal structure and related material properties of LiNbCrO4 were obtained from the Materials Project database (MP-ID: mp-755005, 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…

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Raw CIF Data

# generated using pymatgen
data_LiNbCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14241892
_cell_length_b   6.15107280
_cell_length_c   10.39078734
_cell_angle_alpha   87.87970267
_cell_angle_beta   105.11359365
_cell_angle_gamma   60.18955628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbCrO4
_chemical_formula_sum   'Li4 Nb4 Cr4 O16'
_cell_volume   322.28653270
_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  0.12075300  0.93555600  0.18540700  1.0
  Li  Li1  1  0.12078400  0.43554800  0.68541200  1.0
  Li  Li2  1  0.87911900  0.56444800  0.31460000  1.0
  Li  Li3  1  0.87908900  0.06442100  0.81456500  1.0
  Nb  Nb4  1  0.49996700  0.99997100  0.49996300  1.0
  Nb  Nb5  1  0.50005200  0.50014400  0.99999500  1.0
  Nb  Nb6  1  0.49990700  0.74987200  0.75011100  1.0
  Nb  Nb7  1  0.49992000  0.25000600  0.24998300  1.0
  Cr  Cr8  1  0.00019200  0.50007700  0.99986100  1.0
  Cr  Cr9  1  0.50014300  0.49996400  0.50019900  1.0
  Cr  Cr10  1  0.00041700  0.99963300  0.50010500  1.0
  Cr  Cr11  1  0.49986400  0.99989700  0.99983400  1.0
  O  O12  1  0.26873600  0.87348200  0.39539700  1.0
  O  O13  1  0.26897300  0.37367800  0.89547600  1.0
  O  O14  1  0.26866700  0.64572400  0.62396500  1.0
  O  O15  1  0.26865800  0.14579000  0.12396600  1.0
  O  O16  1  0.73119700  0.85433100  0.87598600  1.0
  O  O17  1  0.73134100  0.35431200  0.37600200  1.0
  O  O18  1  0.73121000  0.62662600  0.10456000  1.0
  O  O19  1  0.73107800  0.12645100  0.60450800  1.0
  O  O20  1  0.23874900  0.10734200  0.61513900  1.0
  O  O21  1  0.23874600  0.60742100  0.11516600  1.0
  O  O22  1  0.72240800  0.62375100  0.61508900  1.0
  O  O23  1  0.72259500  0.12367500  0.11512200  1.0
  O  O24  1  0.76137600  0.39249600  0.88486500  1.0
  O  O25  1  0.76119700  0.89253700  0.38480900  1.0
  O  O26  1  0.27746500  0.87647000  0.88499100  1.0
  O  O27  1  0.27739600  0.37637700  0.38492200  1.0

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