Fe3B

Traditional Materials TRA

MP-ID: mp-973682 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Fe3B

MP-ID

mp-973682

Elements

Sites

Density

7.5385

g/cm³

Volume

157.14

Å³

Cell a

4.3635

Cell b

5.4062

Cell c

6.6614

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
26.25	3.3955	1.0	(1,1,0)
26.77	3.3307	7.5	(0,0,2)
29.53	3.0251	5.7	(1,1,1)
33.14	2.7031	1.4	(0,2,0)
35.85	2.5047	21.7	(0,2,1)
37.84	2.3777	91.9	(1,1,2)
39.20	2.2979	42.2	(1,2,0)
41.38	2.1818	2.8	(2,0,0)
41.57	2.1723	60.1	(1,2,1)
43.10	2.0989	100.0	(0,2,2)
44.80	2.0232	77.7	(2,1,0)
45.85	1.9790	94.3	(1,0,3)
46.93	1.9359	79.2	(2,1,1)
48.11	1.8914	57.9	(1,2,2)
49.02	1.8584	44.6	(1,1,3)
49.97	1.8251	6.4	(2,0,2)
52.95	1.7292	44.9	(2,1,2)
53.40	1.7158	22.7	(0,2,3)
54.01	1.6977	2.6	(2,2,0)
55.14	1.6656	47.1	(1,3,0)
55.15	1.6654	13.2	(0,0,4)
55.89	1.6452	1.1	(2,2,1)
56.99	1.6159	4.2	(1,3,1)
62.06	1.4955	1.6	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.21346

eV/atom

Energy/atom

-8.23583

eV/atom

Energy above Hull

0.0172

eV/atom

Uncorrected Energy

-8.2358

eV/atom

Volume/atom

9.82

Å³

c/a Ratio

1.5266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.1710

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.153820

μB/Å³

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

Score

0.920

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadmzvm aaadsvdw aaadxgan aaaetxjh aaafieqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973682

Reference Citation

The crystal structure and related material properties of Fe3B were obtained from the Materials Project database (MP-ID: mp-973682, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36349500
_cell_length_b   5.40616900
_cell_length_c   6.66140100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3B
_chemical_formula_sum   'Fe12 B4'
_cell_volume   157.14106003
_cell_formula_units_Z   4
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  0.61799000  0.97987100  0.25000000  1.0
  Fe  Fe1  1  0.64855600  0.67581400  0.55602400  1.0
  Fe  Fe2  1  0.64855600  0.67581400  0.94397600  1.0
  Fe  Fe3  1  0.85144400  0.17581400  0.55602400  1.0
  Fe  Fe4  1  0.85144400  0.17581400  0.94397600  1.0
  Fe  Fe5  1  0.88201000  0.47987100  0.25000000  1.0
  Fe  Fe6  1  0.11799000  0.52012900  0.75000000  1.0
  Fe  Fe7  1  0.14855600  0.82418600  0.05602400  1.0
  Fe  Fe8  1  0.14855600  0.82418600  0.44397600  1.0
  Fe  Fe9  1  0.35144400  0.32418600  0.05602400  1.0
  Fe  Fe10  1  0.35144400  0.32418600  0.44397600  1.0
  Fe  Fe11  1  0.38201000  0.02012900  0.75000000  1.0
  B  B12  1  0.57450900  0.38197200  0.75000000  1.0
  B  B13  1  0.92549100  0.88197200  0.75000000  1.0
  B  B14  1  0.07450900  0.11802800  0.25000000  1.0
  B  B15  1  0.42549100  0.61802800  0.25000000  1.0

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