Basic Information
Formula
UFe3B2
MP-ID
mp-10065
Elements
3
Sites
6
Density
11.3669
g/cm³
Volume
62.41
ų
Cell a
5.0673
Å
Cell b
5.0673
Å
Cell c
2.8064
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 20.24 | 4.3884 | 24.7 | (1,-1,0,0) |
| 20.24 | 4.3884 | 49.5 | (1,0,-1,0) |
| 31.89 | 2.8064 | 1.4 | (0,0,0,1) |
| 35.43 | 2.5336 | 26.5 | (2,-1,-1,0) |
| 38.06 | 2.3643 | 100.0 | (1,0,-1,1) |
| 41.14 | 2.1942 | 54.2 | (2,0,-2,0) |
| 41.14 | 2.1942 | 27.1 | (0,2,-2,0) |
| 48.40 | 1.8806 | 58.6 | (2,-1,-1,1) |
| 55.39 | 1.6587 | 6.1 | (3,-1,-2,0) |
| 55.39 | 1.6587 | 6.1 | (2,1,-3,0) |
| 63.61 | 1.4628 | 1.7 | (3,-3,0,0) |
| 63.61 | 1.4628 | 1.7 | (3,0,-3,0) |
| 63.61 | 1.4628 | 1.7 | (0,3,-3,0) |
| 65.35 | 1.4279 | 35.0 | (3,-1,-2,1) |
| 65.35 | 1.4279 | 7.0 | (1,2,-3,1) |
| 66.65 | 1.4032 | 7.0 | (0,0,0,2) |
| 70.45 | 1.3365 | 6.5 | (1,0,-1,2) |
| 72.93 | 1.2972 | 5.9 | (3,-3,0,1) |
| 72.93 | 1.2972 | 11.8 | (3,0,-3,1) |
| 74.97 | 1.2668 | 5.0 | (4,-2,-2,0) |
| 74.97 | 1.2668 | 5.0 | (2,-4,2,0) |
| 74.97 | 1.2668 | 5.0 | (2,2,-4,0) |
| 77.81 | 1.2275 | 4.2 | (2,-1,-1,2) |
| 77.81 | 1.2275 | 2.1 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.42229
eV/atom
Energy/atom
-8.76567
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1961
eV/atom
Volume/atom
10.40
ų
c/a Ratio
0.5538
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0038
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
256.215
GPa
GVRH
145.512
GPa
Young's Modulus E
367.050
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.761
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.168
Lame λ
159.207
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.656
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10065
Reference Citation
The crystal structure and related material properties of UFe3B2 were obtained from the Materials Project database (MP-ID: mp-10065, 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_UFe3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06726176
_cell_length_b 5.06726148
_cell_length_c 2.80638470
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000835
_symmetry_Int_Tables_number 1
_chemical_formula_structural UFe3B2
_chemical_formula_sum 'U1 Fe3 B2'
_cell_volume 62.40572797
_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
U U0 1 -0.00000000 -0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 -0.00000000 0.50000000 1.0
Fe Fe2 1 -0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
B B4 1 0.66666700 0.33333300 0.00000000 1.0
B B5 1 0.33333300 0.66666700 0.00000000 1.0
