NbCr2
传统材料 TRAMP-ID: mp-1095643 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NbCr2
MP-ID
mp-1095643
Elements
2
Sites
12
Density
7.8553
g/cm³
Volume
166.49
ų
Cell a
4.8882
Å
Cell b
4.8882
Å
Cell c
8.0455
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 |
|---|---|---|---|
| 20.99 | 4.2333 | 1.6 | (1,0,-1,0) |
| 22.10 | 4.0227 | 1.7 | (0,0,0,2) |
| 30.66 | 2.9161 | 6.9 | (1,0,-1,2) |
| 36.77 | 2.4441 | 16.1 | (1,1,-2,0) |
| 36.77 | 2.4441 | 32.1 | (2,-1,-1,0) |
| 39.79 | 2.2655 | 81.4 | (1,0,-1,3) |
| 42.72 | 2.1167 | 8.5 | (2,0,-2,0) |
| 42.72 | 2.1167 | 4.2 | (2,-2,0,0) |
| 43.32 | 2.0888 | 100.0 | (2,-1,-1,2) |
| 44.25 | 2.0470 | 59.9 | (2,0,-2,1) |
| 45.07 | 2.0114 | 12.6 | (0,0,0,4) |
| 48.61 | 1.8732 | 2.8 | (2,0,-2,2) |
| 48.61 | 1.8732 | 1.4 | (2,-2,0,2) |
| 50.22 | 1.8167 | 4.6 | (1,0,-1,4) |
| 61.67 | 1.5041 | 7.2 | (1,0,-1,5) |
| 62.47 | 1.4868 | 1.9 | (3,-1,-2,2) |
| 66.23 | 1.4111 | 5.5 | (3,0,-3,0) |
| 66.23 | 1.4111 | 2.7 | (3,-3,0,0) |
| 68.26 | 1.3741 | 19.2 | (3,-1,-2,3) |
| 68.26 | 1.3741 | 9.6 | (3,-2,-1,3) |
| 70.19 | 1.3409 | 2.9 | (0,0,0,6) |
| 70.75 | 1.3316 | 14.1 | (3,0,-3,2) |
| 70.75 | 1.3316 | 7.1 | (3,-3,0,2) |
| 74.00 | 1.2810 | 26.4 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.17369
eV/atom
Energy/atom
-18.11989
eV/atom
Energy above Hull
0.1737
eV/atom
Uncorrected Energy
-18.1199
eV/atom
Volume/atom
13.87
ų
c/a Ratio
1.6459
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
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
0.797
Family
Binary Alloy
Matrix Element
Cr · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095643
Reference Citation
The crystal structure and related material properties of NbCr2 were obtained from the Materials Project database (MP-ID: mp-1095643, 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_NbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88823248
_cell_length_b 4.88823248
_cell_length_c 8.04548990
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999372
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCr2
_chemical_formula_sum 'Nb4 Cr8'
_cell_volume 166.48950314
_cell_formula_units_Z 4
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
Nb Nb0 1 0.33333300 0.66666700 0.44098777 1.0
Nb Nb1 1 0.66666700 0.33333300 0.55901223 1.0
Nb Nb2 1 0.66666700 0.33333300 0.94098777 1.0
Nb Nb3 1 0.33333300 0.66666700 0.05901223 1.0
Cr Cr4 1 -0.00000000 0.00000000 0.50000000 1.0
Cr Cr5 1 -0.00000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.83041702 0.16958298 0.25000000 1.0
Cr Cr7 1 0.83041702 0.66083404 0.25000000 1.0
Cr Cr8 1 0.33916596 0.16958298 0.25000000 1.0
Cr Cr9 1 0.16958298 0.83041702 0.75000000 1.0
Cr Cr10 1 0.16958298 0.33916596 0.75000000 1.0
Cr Cr11 1 0.66083404 0.83041702 0.75000000 1.0
