NbCr3
传统材料 TRAMP-ID: mp-999392 · Space group: I4/mmm (#139)
Basic Information
Formula
NbCr3
MP-ID
mp-999392
Elements
2
Sites
4
Density
7.5429
g/cm³
Volume
54.79
ų
Cell a
5.0989
Å
Cell b
5.0989
Å
Cell c
5.0989
Å
α Angle
139.77
°
β Angle
139.77
°
γ Angle
58.20
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.93 | 4.4553 | 4.5 | (1,1,-1) |
| 27.33 | 3.2633 | 8.3 | (1,0,0) |
| 36.22 | 2.4798 | 2.0 | (0,0,1) |
| 39.77 | 2.2665 | 3.1 | (2,1,-1) |
| 40.49 | 2.2276 | 27.3 | (2,2,-2) |
| 41.68 | 2.1668 | 100.0 | (1,1,0) |
| 52.16 | 1.7535 | 24.7 | (1,-1,1) |
| 55.45 | 1.6572 | 1.3 | (2,2,-1) |
| 56.39 | 1.6316 | 1.2 | (2,0,0) |
| 58.06 | 1.5888 | 1.1 | (3,2,-2) |
| 59.88 | 1.5446 | 2.1 | (1,0,1) |
| 67.54 | 1.3869 | 1.5 | (2,1,0) |
| 68.05 | 1.3778 | 20.7 | (3,1,-1) |
| 74.47 | 1.2741 | 15.6 | (3,3,-2) |
| 76.89 | 1.2399 | 7.1 | (0,0,2) |
| 87.60 | 1.1138 | 2.5 | (4,4,-4) |
Energy Properties
Formation Energy/atom
0.38134
eV/atom
Energy/atom
-17.10718
eV/atom
Energy above Hull
0.3813
eV/atom
Uncorrected Energy
-9.4059
eV/atom
Volume/atom
13.70
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0199
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.731
Family
Binary Alloy
Matrix Element
Cr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999392
Reference Citation
The crystal structure and related material properties of NbCr3 were obtained from the Materials Project database (MP-ID: mp-999392, 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_NbCr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09890436
_cell_length_b 5.09890436
_cell_length_c 5.09890436
_cell_angle_alpha 139.77182950
_cell_angle_beta 139.77182950
_cell_angle_gamma 58.19990727
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCr3
_chemical_formula_sum 'Nb1 Cr3'
_cell_volume 54.79355649
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1.0
Cr Cr3 1 0.25000000 0.75000000 0.50000000 1.0
