Basic Information
Formula
LuFe4B
MP-ID
mp-1101759
Elements
3
Sites
12
Density
8.9518
g/cm³
Volume
151.80
ų
Cell a
5.0012
Å
Cell b
5.0012
Å
Cell c
7.0079
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 |
|---|---|---|---|
| 20.51 | 4.3312 | 16.9 | (1,-1,0,0) |
| 20.51 | 4.3311 | 8.5 | (1,0,-1,0) |
| 25.42 | 3.5040 | 5.5 | (0,0,0,2) |
| 32.88 | 2.7241 | 100.0 | (1,0,-1,2) |
| 35.91 | 2.5006 | 34.9 | (2,-1,-1,0) |
| 38.21 | 2.3552 | 7.4 | (2,-1,-1,1) |
| 38.54 | 2.3360 | 7.6 | (0,0,0,3) |
| 41.71 | 2.1656 | 46.7 | (2,-2,0,0) |
| 41.71 | 2.1656 | 23.3 | (2,0,-2,0) |
| 43.75 | 2.0690 | 3.4 | (2,-2,0,1) |
| 43.75 | 2.0690 | 1.7 | (2,0,-2,1) |
| 44.04 | 2.0560 | 4.6 | (1,0,-1,3) |
| 44.51 | 2.0354 | 98.8 | (2,-1,-1,2) |
| 52.21 | 1.7520 | 14.4 | (0,0,0,4) |
| 56.19 | 1.6370 | 4.4 | (3,-1,-2,0) |
| 56.68 | 1.6241 | 6.6 | (1,0,-1,4) |
| 58.08 | 1.5881 | 3.4 | (2,0,-2,3) |
| 62.64 | 1.4831 | 31.5 | (3,-1,-2,2) |
| 64.55 | 1.4437 | 4.2 | (3,-3,0,0) |
| 64.55 | 1.4437 | 2.1 | (3,0,-3,0) |
| 65.00 | 1.4349 | 5.1 | (1,-2,1,4) |
| 65.00 | 1.4349 | 10.2 | (2,-1,-1,4) |
| 66.08 | 1.4140 | 1.3 | (3,0,-3,1) |
| 68.94 | 1.3621 | 12.8 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-0.26558
eV/atom
Energy/atom
-7.77911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7791
eV/atom
Volume/atom
12.65
ų
c/a Ratio
1.4013
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.1846
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.100030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Fe-rich Alloy
Matrix Element
Fe · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101759
Reference Citation
The crystal structure and related material properties of LuFe4B were obtained from the Materials Project database (MP-ID: mp-1101759, 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_LuFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00117500
_cell_length_b 5.00117560
_cell_length_c 7.00789100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFe4B
_chemical_formula_sum 'Lu2 Fe8 B2'
_cell_volume 151.79662415
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.66666700 0.33333300 0.00000000 1.0
Fe Fe3 1 0.33333300 0.66666700 0.00000000 1.0
Fe Fe4 1 0.50000000 0.50000000 0.71423200 1.0
Fe Fe5 1 0.50000000 0.00000000 0.71423200 1.0
Fe Fe6 1 0.00000000 0.50000000 0.71423200 1.0
Fe Fe7 1 0.50000000 0.50000000 0.28576800 1.0
Fe Fe8 1 0.50000000 0.00000000 0.28576800 1.0
Fe Fe9 1 0.00000000 0.50000000 0.28576800 1.0
B B10 1 0.66666700 0.33333300 0.50000000 1.0
B B11 1 0.33333300 0.66666700 0.50000000 1.0
