Basic Information
Formula
FeB
MP-ID
mp-1007881
Elements
2
Sites
4
Density
6.8807
g/cm³
Volume
32.17
ų
Cell a
2.9049
Å
Cell b
2.9208
Å
Cell c
4.0606
Å
α Angle
90.00
°
β Angle
69.04
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 23.46 | 3.7919 | 5.2 | (0,0,1) |
| 33.02 | 2.7127 | 21.2 | (1,0,0) |
| 33.02 | 2.7127 | 21.2 | (1,0,1) |
| 38.92 | 2.3139 | 86.4 | (0,1,1) |
| 45.64 | 1.9877 | 100.0 | (1,1,0) |
| 47.69 | 1.9070 | 28.3 | (1,0,-1) |
| 47.69 | 1.9070 | 28.3 | (1,0,2) |
| 47.98 | 1.8960 | 23.2 | (0,0,2) |
| 57.74 | 1.5968 | 8.0 | (1,1,-1) |
| 57.74 | 1.5968 | 8.0 | (1,1,2) |
| 57.99 | 1.5903 | 12.2 | (0,1,2) |
| 63.73 | 1.4604 | 14.7 | (0,2,0) |
| 64.12 | 1.4525 | 14.5 | (2,0,1) |
| 73.67 | 1.2859 | 7.4 | (1,2,0) |
| 75.17 | 1.2640 | 2.6 | (0,0,3) |
| 77.61 | 1.2302 | 9.7 | (2,1,0) |
| 77.61 | 1.2302 | 9.7 | (2,1,2) |
| 78.28 | 1.2213 | 9.7 | (1,1,-2) |
| 78.28 | 1.2213 | 9.7 | (1,1,3) |
| 83.30 | 1.1600 | 6.4 | (0,1,3) |
| 83.35 | 1.1595 | 9.6 | (1,2,-1) |
| 83.35 | 1.1595 | 9.6 | (1,2,2) |
| 83.57 | 1.1570 | 8.0 | (0,2,2) |
| 83.92 | 1.1530 | 3.9 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.38795
eV/atom
Energy/atom
-7.96265
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.1434
eV/atom
Volume/atom
8.04
ų
c/a Ratio
1.3978
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8282
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.118990
μB/ų
Elastic Properties
KVRH
251.424
GPa
GVRH
159.067
GPa
Young's Modulus E
394.092
GPa
Poisson Ratio ν
0.239
Pugh Ratio K/G
1.581
Vickers Hardness Est.
19.716
GPa
Ductility
Ductile
Anisotropy
0.310
Lame λ
145.379
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3100
Homogeneous Poisson ν
0.2390
Debye Temperature
791.9
K
Sound Velocity
5,331.0
m/s
Homogeneity
0.2390
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007881
Reference Citation
The crystal structure and related material properties of FeB were obtained from the Materials Project database (MP-ID: mp-1007881, 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_FeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90490244
_cell_length_b 2.92077102
_cell_length_c 4.06055185
_cell_angle_alpha 90.00000000
_cell_angle_beta 69.04112763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeB
_chemical_formula_sum 'Fe2 B2'
_cell_volume 32.17254362
_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 0.14576987 0.75000000 0.70846027 1.0
Fe Fe1 1 0.85423013 0.25000000 0.29153973 1.0
B B2 1 0.43339027 0.75000000 0.13321946 1.0
B B3 1 0.56660973 0.25000000 0.86678054 1.0
