Basic Information
Formula
LiMnAs
MP-ID
mp-1008911
Elements
3
Sites
3
Density
4.1748
g/cm³
Volume
54.41
ų
Cell a
4.2534
Å
Cell b
4.2534
Å
Cell c
4.2534
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.65 | 3.4729 | 100.0 | (1,1,1) |
| 29.70 | 3.0076 | 1.4 | (1,1,0) |
| 42.51 | 2.1267 | 83.8 | (2,1,1) |
| 50.31 | 1.8137 | 45.0 | (2,2,1) |
| 61.68 | 1.5038 | 13.2 | (2,2,0) |
| 67.92 | 1.3800 | 17.6 | (3,2,2) |
| 77.78 | 1.2279 | 26.1 | (3,3,2) |
| 83.51 | 1.1576 | 13.2 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.28703
eV/atom
Energy/atom
-5.53405
eV/atom
Energy above Hull
0.1459
eV/atom
Uncorrected Energy
-5.5341
eV/atom
Volume/atom
18.14
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5070
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.082830
μB/ų
Elastic Properties
KVRH
43.203
GPa
GVRH
33.252
GPa
Young's Modulus E
79.388
GPa
Poisson Ratio ν
0.194
Pugh Ratio K/G
1.299
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.011
Lame λ
21.035
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.292
Family
Li-rich Multi-Component
Matrix Element
Li · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008911
Reference Citation
The crystal structure and related material properties of LiMnAs were obtained from the Materials Project database (MP-ID: mp-1008911, 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_LiMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25341417
_cell_length_b 4.25341417
_cell_length_c 4.25341417
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnAs
_chemical_formula_sum 'Li1 Mn1 As1'
_cell_volume 54.41241749
_cell_formula_units_Z 1
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
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.25000000 0.25000000 0.25000000 1.0
