HfCr2
传统材料 TRAMP-ID: mp-973904 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HfCr2
MP-ID
mp-973904
Elements
2
Sites
24
Density
10.6952
g/cm³
Volume
350.87
ų
Cell a
5.0022
Å
Cell b
5.0022
Å
Cell c
16.1920
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 |
|---|---|---|---|
| 20.50 | 4.3320 | 7.2 | (1,-1,0,0) |
| 20.50 | 4.3320 | 7.2 | (0,1,-1,0) |
| 20.50 | 4.3320 | 7.2 | (1,0,-1,0) |
| 21.23 | 4.1848 | 14.4 | (1,-1,0,-1) |
| 21.23 | 4.1848 | 14.4 | (1,-1,0,1) |
| 21.23 | 4.1848 | 14.4 | (1,0,-1,-1) |
| 21.23 | 4.1848 | 14.4 | (0,1,-1,1) |
| 21.23 | 4.1848 | 14.4 | (0,1,-1,-1) |
| 21.23 | 4.1848 | 14.4 | (1,0,-1,1) |
| 21.96 | 4.0480 | 54.7 | (0,0,0,4) |
| 23.29 | 3.8196 | 7.5 | (1,-1,0,-2) |
| 23.29 | 3.8196 | 7.5 | (1,-1,0,2) |
| 23.29 | 3.8196 | 7.5 | (1,0,-1,-2) |
| 23.29 | 3.8196 | 7.5 | (0,1,-1,2) |
| 23.29 | 3.8196 | 7.5 | (0,1,-1,-2) |
| 23.29 | 3.8195 | 7.5 | (1,0,-1,2) |
| 30.22 | 2.9577 | 3.2 | (1,-1,0,-4) |
| 30.22 | 2.9577 | 3.2 | (1,0,-1,-4) |
| 30.22 | 2.9577 | 3.2 | (0,1,-1,4) |
| 30.22 | 2.9577 | 3.2 | (1,-1,0,4) |
| 30.22 | 2.9577 | 3.2 | (0,1,-1,-4) |
| 30.22 | 2.9577 | 3.2 | (1,0,-1,4) |
| 34.58 | 2.5938 | 17.8 | (1,-1,0,-5) |
| 34.58 | 2.5938 | 17.8 | (1,0,-1,-5) |
Energy Properties
Formation Energy/atom
0.09300
eV/atom
Energy/atom
-25.00637
eV/atom
Energy above Hull
0.0930
eV/atom
Uncorrected Energy
-25.0064
eV/atom
Volume/atom
14.62
ų
c/a Ratio
3.2370
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0008
μB
Mag. Ordering
Unknown
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
Cr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Binary Alloy
Matrix Element
Cr · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973904
Reference Citation
The crystal structure and related material properties of HfCr2 were obtained from the Materials Project database (MP-ID: mp-973904, 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_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00214759
_cell_length_b 5.00215351
_cell_length_c 16.19201122
_cell_angle_alpha 89.99958921
_cell_angle_beta 90.00058947
_cell_angle_gamma 120.00078258
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf8 Cr16'
_cell_volume 350.86618958
_cell_formula_units_Z 8
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
Hf Hf0 1 0.99997990 0.00000151 0.09459119 1.0
Hf Hf1 1 0.00000450 0.99999749 0.59472035 1.0
Hf Hf2 1 0.99998749 0.99999779 0.90527507 1.0
Hf Hf3 1 1.00000034 0.00000110 0.40540820 1.0
Hf Hf4 1 0.33332298 0.66666455 0.84381313 1.0
Hf Hf5 1 0.66666558 0.33333484 0.34391051 1.0
Hf Hf6 1 0.66665018 0.33333499 0.15610344 1.0
Hf Hf7 1 0.33333543 0.66666385 0.65618114 1.0
Cr Cr8 1 0.49998845 0.00001706 0.99990777 1.0
Cr Cr9 1 0.50000202 -0.00000240 0.50006833 1.0
Cr Cr10 1 0.99996840 0.49999689 0.99990768 1.0
Cr Cr11 1 0.49997754 0.49998904 0.99990975 1.0
Cr Cr12 1 0.50000229 0.49999989 0.50006839 1.0
Cr Cr13 1 0.00000494 0.50000024 0.50006820 1.0
Cr Cr14 1 0.33330296 0.66667002 0.12315377 1.0
Cr Cr15 1 0.66667015 0.33333093 0.62331034 1.0
Cr Cr16 1 0.66665745 0.33333147 0.87668819 1.0
Cr Cr17 1 0.33333319 0.66666779 0.37684683 1.0
Cr Cr18 1 0.16498438 0.32998698 0.25001782 1.0
Cr Cr19 1 0.83502857 0.67005694 0.75000542 1.0
Cr Cr20 1 0.67000424 0.83501147 0.25001784 1.0
Cr Cr21 1 0.16497161 0.83501704 0.25001406 1.0
Cr Cr22 1 0.83502884 0.16496456 0.75000396 1.0
Cr Cr23 1 0.32993958 0.16496796 0.75000560 1.0
