Fe3B
Traditional Materials TRAMP-ID: mp-1080698 · Space group: P6_322 (#182)
Basic Information
Formula
Fe3B
MP-ID
mp-1080698
Elements
2
Sites
8
Density
7.0079
g/cm³
Volume
84.52
ų
Cell a
4.7330
Å
Cell b
4.7330
Å
Cell c
4.3566
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_322
Point Group
622
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 |
|---|---|---|---|
| 21.68 | 4.0989 | 1.4 | (1,-1,0,0) |
| 21.68 | 4.0989 | 2.7 | (1,0,-1,0) |
| 38.02 | 2.3665 | 20.5 | (2,-1,-1,0) |
| 38.02 | 2.3665 | 10.3 | (1,1,-2,0) |
| 41.45 | 2.1783 | 37.5 | (0,0,0,2) |
| 43.52 | 2.0795 | 100.0 | (2,-1,-1,1) |
| 43.52 | 2.0795 | 50.0 | (1,1,-2,1) |
| 44.19 | 2.0495 | 1.3 | (2,-2,0,0) |
| 44.19 | 2.0495 | 2.5 | (2,0,-2,0) |
| 47.25 | 1.9235 | 2.5 | (1,0,-1,2) |
| 57.50 | 1.6027 | 23.6 | (2,-1,-1,2) |
| 62.19 | 1.4927 | 1.1 | (2,0,-2,2) |
| 63.76 | 1.4597 | 2.8 | (3,-2,-1,1) |
| 63.76 | 1.4597 | 2.8 | (3,-1,-2,1) |
| 63.76 | 1.4597 | 2.8 | (2,1,-3,1) |
| 68.70 | 1.3663 | 7.3 | (3,-3,0,0) |
| 68.70 | 1.3663 | 14.6 | (3,0,-3,0) |
| 77.05 | 1.2377 | 15.8 | (2,-1,-1,3) |
| 77.05 | 1.2377 | 7.9 | (1,1,-2,3) |
| 81.31 | 1.1833 | 1.6 | (4,-2,-2,0) |
| 83.53 | 1.1575 | 6.8 | (3,-3,0,2) |
| 83.53 | 1.1575 | 13.6 | (3,0,-3,2) |
| 84.93 | 1.1419 | 9.9 | (4,-2,-2,1) |
| 84.93 | 1.1419 | 5.0 | (2,2,-4,1) |
Energy Properties
Formation Energy/atom
0.03076
eV/atom
Energy/atom
-7.99161
eV/atom
Energy above Hull
0.2614
eV/atom
Uncorrected Energy
-7.9916
eV/atom
Volume/atom
10.56
ų
c/a Ratio
0.9205
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.8245
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.139900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.757
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080698
Reference Citation
The crystal structure and related material properties of Fe3B were obtained from the Materials Project database (MP-ID: mp-1080698, 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_Fe3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73302708
_cell_length_b 4.73302708
_cell_length_c 4.35655700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3B
_chemical_formula_sum 'Fe6 B2'
_cell_volume 84.51853193
_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
Fe Fe0 1 0.30625900 0.30625900 0.00000000 1.0
Fe Fe1 1 0.69374100 0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.69374100 0.00000000 1.0
Fe Fe3 1 0.69374100 0.69374100 0.50000000 1.0
Fe Fe4 1 0.30625900 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.30625900 0.50000000 1.0
B B6 1 0.33333300 0.66666700 0.25000000 1.0
B B7 1 0.66666700 0.33333300 0.75000000 1.0
