U3Nb
Traditional Materials TRAMP-ID: mp-972551 · Space group: P6_3/mmc (#194)
Basic Information
Formula
U3Nb
MP-ID
mp-972551
Elements
2
Sites
8
Density
16.0687
g/cm³
Volume
166.79
ų
Cell a
5.9307
Å
Cell b
5.9307
Å
Cell c
5.4755
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 |
|---|---|---|---|
| 23.75 | 3.7460 | 15.9 | (1,0,-1,1) |
| 30.14 | 2.9654 | 3.2 | (2,-1,-1,0) |
| 32.71 | 2.7377 | 36.0 | (0,0,0,2) |
| 34.94 | 2.5681 | 22.1 | (2,0,-2,0) |
| 38.73 | 2.3251 | 100.0 | (2,0,-2,1) |
| 45.07 | 2.0115 | 2.3 | (2,-1,-1,2) |
| 46.80 | 1.9413 | 3.7 | (3,-1,-2,0) |
| 48.61 | 1.8730 | 17.7 | (2,0,-2,2) |
| 53.26 | 1.7198 | 2.0 | (1,0,-1,3) |
| 56.30 | 1.6340 | 2.5 | (3,0,-3,1) |
| 58.26 | 1.5836 | 1.3 | (2,1,-3,2) |
| 58.26 | 1.5836 | 2.7 | (3,-1,-2,2) |
| 62.42 | 1.4877 | 25.6 | (2,0,-2,3) |
| 62.66 | 1.4827 | 15.8 | (4,-2,-2,0) |
| 64.16 | 1.4516 | 1.2 | (3,0,-3,2) |
| 68.55 | 1.3689 | 4.5 | (0,0,0,4) |
| 72.50 | 1.3038 | 21.1 | (4,-2,-2,2) |
| 73.80 | 1.2840 | 1.6 | (4,0,-4,0) |
| 76.15 | 1.2501 | 9.1 | (4,0,-4,1) |
| 76.15 | 1.2501 | 4.5 | (4,-4,0,1) |
| 76.25 | 1.2487 | 1.1 | (3,0,-3,3) |
| 79.31 | 1.2080 | 4.5 | (2,0,-2,4) |
| 83.08 | 1.1625 | 3.6 | (4,0,-4,2) |
| 84.02 | 1.1519 | 3.3 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
0.34151
eV/atom
Energy/atom
-65.79853
eV/atom
Energy above Hull
0.3415
eV/atom
Uncorrected Energy
-10.6524
eV/atom
Volume/atom
20.85
ų
c/a Ratio
0.9232
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2873
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
U · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972551
Reference Citation
The crystal structure and related material properties of U3Nb were obtained from the Materials Project database (MP-ID: mp-972551, 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_U3Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93071761
_cell_length_b 5.93071761
_cell_length_c 5.47549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999565
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Nb
_chemical_formula_sum 'U6 Nb2'
_cell_volume 166.78927934
_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
U U0 1 0.82282100 0.17717900 0.75000000 1.0
U U1 1 0.35435900 0.17717900 0.75000000 1.0
U U2 1 0.82282100 0.64564100 0.75000000 1.0
U U3 1 0.17717900 0.82282100 0.25000000 1.0
U U4 1 0.64564100 0.82282100 0.25000000 1.0
U U5 1 0.17717900 0.35435900 0.25000000 1.0
Nb Nb6 1 0.66666700 0.33333300 0.25000000 1.0
Nb Nb7 1 0.33333300 0.66666700 0.75000000 1.0
