Basic Information
Formula
Li3Cr
MP-ID
mp-976010
Elements
2
Sites
4
Density
1.6584
g/cm³
Volume
72.91
ų
Cell a
4.1777
Å
Cell b
4.1777
Å
Cell c
4.1777
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.27 | 4.1777 | 100.0 | (1,0,0) |
| 30.25 | 2.9541 | 80.7 | (1,1,0) |
| 37.28 | 2.4120 | 59.6 | (1,1,1) |
| 43.32 | 2.0889 | 28.4 | (2,0,0) |
| 48.74 | 1.8683 | 37.7 | (2,1,0) |
| 53.75 | 1.7055 | 27.1 | (2,1,1) |
| 62.92 | 1.4770 | 17.0 | (2,2,0) |
| 67.23 | 1.3926 | 15.8 | (3,0,0) |
| 71.40 | 1.3211 | 10.4 | (3,1,0) |
| 75.47 | 1.2596 | 18.7 | (3,1,1) |
| 79.47 | 1.2060 | 5.3 | (2,2,2) |
| 83.42 | 1.1587 | 6.6 | (3,2,0) |
| 87.33 | 1.1165 | 11.8 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.38884
eV/atom
Energy/atom
-5.16953
eV/atom
Energy above Hull
0.3888
eV/atom
Uncorrected Energy
-3.4561
eV/atom
Volume/atom
18.23
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
4.8390
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.066370
μB/ų
Elastic Properties
KVRH
22.421
GPa
GVRH
6.546
GPa
Young's Modulus E
17.896
GPa
Poisson Ratio ν
0.367
Pugh Ratio K/G
3.425
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
25.261
Lame λ
18.057
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976010
Reference Citation
The crystal structure and related material properties of Li3Cr were obtained from the Materials Project database (MP-ID: mp-976010, 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_Li3Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17770700
_cell_length_b 4.17770700
_cell_length_c 4.17770700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr
_chemical_formula_sum 'Li3 Cr1'
_cell_volume 72.91450528
_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 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
