Basic Information
Formula
LiFeAs
MP-ID
mp-1008927
Elements
3
Sites
3
Density
6.2630
g/cm³
Volume
36.51
ų
Cell a
4.5375
Å
Cell b
4.5375
Å
Cell c
4.5375
Å
α Angle
141.13
°
β Angle
141.13
°
γ Angle
56.15
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.20 | 4.0037 | 56.0 | (1,1,-1) |
| 31.67 | 2.8256 | 47.9 | (1,0,-1) |
| 42.33 | 2.1354 | 63.7 | (1,-1,0) |
| 45.30 | 2.0018 | 1.7 | (2,2,-2) |
| 45.35 | 1.9999 | 100.0 | (2,1,-2) |
| 48.31 | 1.8841 | 26.7 | (2,0,-1) |
| 61.40 | 1.5099 | 20.1 | (1,-1,1) |
| 63.72 | 1.4604 | 2.4 | (3,1,-2) |
| 66.03 | 1.4148 | 15.3 | (3,2,-3) |
| 66.14 | 1.4128 | 10.0 | (2,0,-2) |
| 70.57 | 1.3346 | 5.6 | (3,3,-3) |
| 70.75 | 1.3317 | 8.9 | (2,-1,-1) |
| 79.51 | 1.2055 | 1.4 | (3,1,-3) |
| 79.55 | 1.2050 | 35.6 | (3,0,-2) |
| 85.87 | 1.1317 | 13.2 | (4,2,-3) |
Energy Properties
Formation Energy/atom
-0.14207
eV/atom
Energy/atom
-5.15843
eV/atom
Energy above Hull
0.2956
eV/atom
Uncorrected Energy
-5.1584
eV/atom
Volume/atom
12.17
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
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
2.2981
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.842%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5039
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.444
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008927
Reference Citation
The crystal structure and related material properties of LiFeAs were obtained from the Materials Project database (MP-ID: mp-1008927, 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_LiFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53753197
_cell_length_b 4.53753197
_cell_length_c 4.53753197
_cell_angle_alpha 141.12697160
_cell_angle_beta 141.12697160
_cell_angle_gamma 56.14608345
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeAs
_chemical_formula_sum 'Li1 Fe1 As1'
_cell_volume 36.51128213
_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 0.53458600 0.53458600 0.00000000 1.0
Fe Fe1 1 0.21249200 0.21249200 0.00000000 1.0
As As2 1 0.85862100 0.85862100 0.00000000 1.0
