Basic Information
Formula
NbPt
MP-ID
mp-999376
Elements
2
Sites
4
Density
14.5747
g/cm³
Volume
65.62
ų
Cell a
4.6533
Å
Cell b
2.7961
Å
Cell c
5.0436
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 17.58 | 5.0436 | 6.9 | (0,0,1) |
| 26.05 | 3.4201 | 17.7 | (1,0,1) |
| 32.01 | 2.7961 | 7.1 | (0,1,0) |
| 35.60 | 2.5218 | 17.2 | (0,0,2) |
| 36.75 | 2.4454 | 18.0 | (0,1,1) |
| 38.70 | 2.3267 | 38.7 | (2,0,0) |
| 40.69 | 2.2172 | 43.4 | (1,0,2) |
| 41.73 | 2.1647 | 100.0 | (1,1,1) |
| 42.80 | 2.1127 | 1.6 | (2,0,1) |
| 48.62 | 1.8727 | 1.3 | (0,1,2) |
| 51.07 | 1.7885 | 4.1 | (2,1,0) |
| 52.69 | 1.7373 | 5.5 | (1,1,2) |
| 53.59 | 1.7100 | 10.7 | (2,0,2) |
| 54.43 | 1.6856 | 11.7 | (2,1,1) |
| 54.59 | 1.6812 | 1.7 | (0,0,3) |
| 62.66 | 1.4826 | 1.8 | (3,0,1) |
| 63.80 | 1.4588 | 1.2 | (2,1,2) |
| 64.70 | 1.4408 | 16.6 | (0,1,3) |
| 66.93 | 1.3980 | 7.7 | (0,2,0) |
| 68.91 | 1.3627 | 1.8 | (2,0,3) |
| 71.39 | 1.3212 | 8.3 | (3,0,2) |
| 72.11 | 1.3098 | 19.8 | (3,1,1) |
| 73.13 | 1.2941 | 2.3 | (1,2,1) |
| 78.00 | 1.2250 | 19.4 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.66419
eV/atom
Energy/atom
-38.77508
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.7751
eV/atom
Volume/atom
16.41
ų
c/a Ratio
1.0839
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
229.595
GPa
GVRH
109.899
GPa
Young's Modulus E
284.331
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.089
Vickers Hardness Est.
10.202
GPa
Ductility
Brittle
Anisotropy
0.260
Lame λ
156.329
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2600
Homogeneous Poisson ν
0.2940
Debye Temperature
359.0
K
Sound Velocity
3,064.7
m/s
Homogeneity
0.2940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999376
Reference Citation
The crystal structure and related material properties of NbPt were obtained from the Materials Project database (MP-ID: mp-999376, 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_NbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65333233
_cell_length_b 2.79607438
_cell_length_c 5.04363254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPt
_chemical_formula_sum 'Nb2 Pt2'
_cell_volume 65.62302229
_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
Nb Nb0 1 0.25000000 0.00000000 0.17942270 1.0
Nb Nb1 1 0.75000000 0.00000000 0.82057730 1.0
Pt Pt2 1 0.25000000 0.50000000 0.67396357 1.0
Pt Pt3 1 0.75000000 0.50000000 0.32603643 1.0
