U6Ni
Traditional Materials TRAMP-ID: mp-636821 · Space group: I4/mcm (#140)
Basic Information
Formula
U6Ni
MP-ID
mp-636821
Elements
2
Sites
14
Density
18.2309
g/cm³
Volume
270.86
ų
Cell a
7.7153
Å
Cell b
7.7153
Å
Cell c
7.7153
Å
α Angle
96.30
°
β Angle
96.30
°
γ Angle
141.31
°
Space Group
I4/mcm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.16 | 7.2798 | 3.7 | (0,0,1) |
| 26.05 | 3.4208 | 2.0 | (1,0,1) |
| 27.40 | 3.2556 | 1.2 | (1,-1,2) |
| 34.86 | 2.5738 | 3.6 | (2,-2,2) |
| 35.12 | 2.5555 | 25.6 | (1,1,-1) |
| 36.03 | 2.4927 | 100.0 | (1,0,2) |
| 37.05 | 2.4266 | 1.7 | (0,0,3) |
| 37.29 | 2.4113 | 2.9 | (1,1,0) |
| 39.13 | 2.3021 | 6.8 | (1,-1,3) |
| 39.36 | 2.2890 | 1.7 | (2,0,0) |
| 40.20 | 2.2435 | 4.7 | (2,-1,2) |
| 43.26 | 2.0915 | 1.4 | (1,1,1) |
| 44.89 | 2.0190 | 13.1 | (2,-2,3) |
| 45.10 | 2.0102 | 3.3 | (2,0,1) |
| 47.61 | 1.9099 | 1.9 | (1,0,3) |
| 50.32 | 1.8135 | 5.0 | (3,-1,1) |
| 51.00 | 1.7906 | 1.4 | (2,-1,3) |
| 53.40 | 1.7159 | 6.4 | (3,-3,3) |
| 53.58 | 1.7104 | 2.5 | (2,0,2) |
| 57.35 | 1.6067 | 7.5 | (3,-2,3) |
| 58.24 | 1.5843 | 8.1 | (3,-1,2) |
| 62.67 | 1.4824 | 1.8 | (1,1,3) |
| 63.60 | 1.4630 | 20.2 | (2,1,1) |
| 63.94 | 1.4560 | 7.4 | (0,0,5) |
Energy Properties
Formation Energy/atom
-0.01894
eV/atom
Energy/atom
-10.52303
eV/atom
Energy above Hull
0.0416
eV/atom
Uncorrected Energy
-10.5230
eV/atom
Volume/atom
19.35
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
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.676
Family
Binary Alloy
Matrix Element
U · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636821
Reference Citation
The crystal structure and related material properties of U6Ni were obtained from the Materials Project database (MP-ID: mp-636821, 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_U6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71527587
_cell_length_b 7.71527587
_cell_length_c 7.71527587
_cell_angle_alpha 96.29874589
_cell_angle_beta 96.29874589
_cell_angle_gamma 141.31324197
_symmetry_Int_Tables_number 1
_chemical_formula_structural U6Ni
_chemical_formula_sum 'U12 Ni2'
_cell_volume 270.85869880
_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 0.10520100 0.78224200 0.88744300 1.0
U U1 1 0.59376700 0.09376700 0.68753300 1.0
U U2 1 0.90623300 0.59376700 0.50000000 1.0
U U3 1 0.89479900 0.21775800 0.11255700 1.0
U U4 1 0.40623300 0.90623300 0.31246700 1.0
U U5 1 0.78224200 0.89479900 0.67704100 1.0
U U6 1 0.21775800 0.10520100 0.32295900 1.0
U U7 1 0.39479900 0.28224200 0.67704100 1.0
U U8 1 0.28224200 0.60520100 0.88744300 1.0
U U9 1 0.60520100 0.71775800 0.32295900 1.0
U U10 1 0.09376700 0.40623300 0.50000000 1.0
U U11 1 0.71775800 0.39479900 0.11255700 1.0
Ni Ni12 1 0.25000000 0.25000000 0.00000000 1.0
Ni Ni13 1 0.75000000 0.75000000 0.00000000 1.0
