Li3Cr
Traditional Materials TRAMP-ID: mp-977229 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li3Cr
MP-ID
mp-977229
Elements
2
Sites
8
Density
1.6564
g/cm³
Volume
146.01
ų
Cell a
5.8660
Å
Cell b
5.8660
Å
Cell c
4.8995
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.46 | 5.0801 | 41.1 | (1,0,-1,0) |
| 25.25 | 3.5266 | 100.0 | (1,0,-1,1) |
| 30.48 | 2.9330 | 40.5 | (2,-1,-1,0) |
| 35.34 | 2.5401 | 4.5 | (2,-2,0,0) |
| 35.34 | 2.5401 | 8.9 | (2,0,-2,0) |
| 36.68 | 2.4497 | 16.0 | (0,0,0,2) |
| 39.98 | 2.2550 | 55.8 | (2,0,-2,1) |
| 40.90 | 2.2066 | 8.6 | (1,0,-1,2) |
| 47.34 | 1.9201 | 1.8 | (3,-2,-1,0) |
| 47.34 | 1.9201 | 3.5 | (3,-1,-2,0) |
| 48.41 | 1.8802 | 19.8 | (2,-1,-1,2) |
| 51.09 | 1.7877 | 8.3 | (3,-2,-1,1) |
| 51.09 | 1.7877 | 16.5 | (3,-1,-2,1) |
| 51.85 | 1.7633 | 2.7 | (2,-2,0,2) |
| 51.85 | 1.7633 | 5.5 | (2,0,-2,2) |
| 54.16 | 1.6934 | 2.3 | (3,-3,0,0) |
| 54.16 | 1.6934 | 4.5 | (3,0,-3,0) |
| 59.45 | 1.5548 | 7.4 | (1,0,-1,3) |
| 61.35 | 1.5112 | 2.9 | (3,-1,-2,2) |
| 61.35 | 1.5112 | 1.5 | (2,1,-3,2) |
| 63.43 | 1.4665 | 5.6 | (4,-2,-2,0) |
| 63.43 | 1.4665 | 2.8 | (2,2,-4,0) |
| 66.34 | 1.4090 | 1.1 | (4,-1,-3,0) |
| 67.21 | 1.3930 | 2.2 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
0.40008
eV/atom
Energy/atom
-5.15829
eV/atom
Energy above Hull
0.4001
eV/atom
Uncorrected Energy
-3.4449
eV/atom
Volume/atom
18.25
ų
c/a Ratio
0.8352
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.2472
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.063330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
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-977229
Reference Citation
The crystal structure and related material properties of Li3Cr were obtained from the Materials Project database (MP-ID: mp-977229, 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 5.86603670
_cell_length_b 5.86603670
_cell_length_c 4.89948700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr
_chemical_formula_sum 'Li6 Cr2'
_cell_volume 146.00601845
_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 0.16721400 0.33442700 0.25000000 1.0
Li Li1 1 0.66557300 0.83278600 0.25000000 1.0
Li Li2 1 0.16721400 0.83278600 0.25000000 1.0
Li Li3 1 0.83278600 0.66557300 0.75000000 1.0
Li Li4 1 0.33442700 0.16721400 0.75000000 1.0
Li Li5 1 0.83278600 0.16721400 0.75000000 1.0
Cr Cr6 1 0.33333300 0.66666700 0.75000000 1.0
Cr Cr7 1 0.66666700 0.33333300 0.25000000 1.0
