Basic Information
Formula
ZrCr2
MP-ID
mp-903
Elements
2
Sites
6
Density
7.2157
g/cm³
Volume
89.85
ų
Cell a
5.0274
Å
Cell b
5.0274
Å
Cell c
5.0274
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.65 | 4.1049 | 2.6 | (1,0,0) |
| 35.72 | 2.5137 | 16.4 | (1,2,1) |
| 35.72 | 2.5137 | 65.6 | (1,0,-1) |
| 35.72 | 2.5137 | 16.4 | (1,1,2) |
| 42.15 | 2.1437 | 100.0 | (2,1,0) |
| 42.15 | 2.1437 | 100.0 | (2,1,2) |
| 44.12 | 2.0524 | 23.0 | (0,2,0) |
| 44.12 | 2.0524 | 23.0 | (2,0,0) |
| 64.17 | 1.4513 | 2.8 | (1,3,0) |
| 64.17 | 1.4513 | 8.5 | (0,3,1) |
| 64.17 | 1.4513 | 16.9 | (3,1,0) |
| 64.17 | 1.4513 | 5.6 | (1,0,3) |
| 68.59 | 1.3683 | 10.7 | (2,3,0) |
| 68.59 | 1.3683 | 28.4 | (2,2,-1) |
| 68.59 | 1.3683 | 17.8 | (1,-2,-2) |
| 75.67 | 1.2569 | 7.3 | (2,4,2) |
| 75.67 | 1.2569 | 21.9 | (2,-2,0) |
| 75.67 | 1.2569 | 7.3 | (2,0,-2) |
| 75.67 | 1.2569 | 7.3 | (2,2,4) |
| 86.59 | 1.1242 | 1.2 | (3,4,1) |
| 86.59 | 1.1242 | 2.4 | (2,3,-1) |
| 86.59 | 1.1242 | 6.1 | (1,4,3) |
| 86.59 | 1.1242 | 4.9 | (4,1,3) |
Energy Properties
Formation Energy/atom
0.16899
eV/atom
Energy/atom
-17.46317
eV/atom
Energy above Hull
0.1690
eV/atom
Uncorrected Energy
-17.4632
eV/atom
Volume/atom
14.97
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
0.0014
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
180.270
GPa
GVRH
54.434
GPa
Young's Modulus E
148.368
GPa
Poisson Ratio ν
0.363
Pugh Ratio K/G
3.312
Vickers Hardness Est.
2.106
GPa
Ductility
Brittle
Anisotropy
0.013
Lame λ
143.981
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0130
Homogeneous Poisson ν
0.3630
Debye Temperature
373.5
K
Sound Velocity
3,093.4
m/s
Homogeneity
0.3630
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-903
Reference Citation
The crystal structure and related material properties of ZrCr2 were obtained from the Materials Project database (MP-ID: mp-903, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ZrCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02739671
_cell_length_b 5.02739754
_cell_length_c 5.02739590
_cell_angle_alpha 60.00000407
_cell_angle_beta 59.99999847
_cell_angle_gamma 59.99999672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCr2
_chemical_formula_sum 'Zr2 Cr4'
_cell_volume 89.84925311
_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
Zr Zr0 1 0.87500000 0.87500000 0.87500000 1.0
Zr Zr1 1 0.12500000 0.12500000 0.12500000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr5 1 0.50000000 -0.00000000 0.50000000 1.0
