LiMnSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018786 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

LiMnSb

MP-ID

mp-1018786

Elements

Sites

Density

4.5666

g/cm³

Volume

133.55

Å³

Cell a

4.4939

Cell b

4.4939

Cell c

6.6132

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.39	6.6132	25.8	(0,0,1)
23.94	3.7169	100.0	(1,0,1)
26.96	3.3066	4.2	(0,0,2)
28.08	3.1777	8.0	(1,1,0)
31.23	2.8642	6.0	(1,1,1)
33.65	2.6633	1.1	(1,0,2)
39.32	2.2912	60.3	(1,1,2)
40.13	2.2470	28.9	(2,0,0)
42.49	2.1275	5.4	(2,0,1)
45.85	1.9791	16.4	(1,0,3)
47.27	1.9229	31.6	(2,1,1)
49.02	1.8585	3.5	(2,0,2)
50.38	1.8112	5.6	(1,1,3)
55.59	1.6533	5.0	(0,0,4)
58.05	1.5888	9.4	(2,2,0)
59.87	1.5449	1.8	(2,2,1)
62.54	1.4852	12.7	(2,1,3)
63.42	1.4667	1.4	(1,1,4)
63.70	1.4610	6.3	(3,0,1)
65.14	1.4321	1.5	(2,2,2)
65.71	1.4211	1.6	(3,1,0)
67.40	1.3894	1.0	(3,1,1)
70.75	1.3317	9.4	(2,0,4)
72.38	1.3056	18.6	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.28097

eV/atom

Energy/atom

-14.53975

eV/atom

Energy above Hull

0.1926

eV/atom

Uncorrected Energy

-5.1708

eV/atom

Volume/atom

22.26

Å³

c/a Ratio

1.4716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.3115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062230

μB/Å³

Elastic Properties

K_VRH

30.709

GPa

G_VRH

14.417

GPa

Young's Modulus E

37.398

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.130

Vickers Hardness Est.

0.933

GPa

Ductility

Brittle

Anisotropy

0.875

Lame λ

21.098

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4371

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.757

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.301

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8750

Homogeneous Poisson ν

0.2970

Debye Temperature

209.9

Sound Velocity

1,983.9

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (3)

aaacgaae aaadsxch aaafaaxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018786

Reference Citation

The crystal structure and related material properties of LiMnSb were obtained from the Materials Project database (MP-ID: mp-1018786, 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

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Raw CIF Data

# generated using pymatgen
data_LiMnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49390300
_cell_length_b   4.49390300
_cell_length_c   6.61315300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnSb
_chemical_formula_sum   'Li2 Mn2 Sb2'
_cell_volume   133.55371054
_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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb4  1  0.00000000  0.50000000  0.76321300  1.0
  Sb  Sb5  1  0.50000000  0.00000000  0.23678700  1.0

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