Fe3Sb

Traditional Materials TRA

MP-ID: mp-1184324 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Fe3Sb

MP-ID

mp-1184324

Elements

Sites

Density

8.4315

g/cm³

Volume

113.95

Å³

Cell a

5.4938

Cell b

5.4938

Cell c

4.3595

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
27.75	3.2142	21.3	(1,0,-1,1)
32.60	2.7469	7.6	(2,-1,-1,0)
37.82	2.3789	24.7	(2,0,-2,0)
41.42	2.1798	26.4	(0,0,0,2)
43.33	2.0882	100.0	(2,0,-2,1)
50.77	1.7983	1.5	(3,-2,-1,0)
50.77	1.7983	3.0	(3,-1,-2,0)
53.68	1.7075	2.6	(2,-1,-1,2)
53.68	1.7075	1.3	(1,1,-2,2)
55.26	1.6624	2.1	(3,-1,-2,1)
57.33	1.6071	13.8	(2,0,-2,2)
58.17	1.5859	1.2	(3,0,-3,0)
62.30	1.4904	1.8	(3,0,-3,1)
67.38	1.3898	1.8	(1,0,-1,3)
67.53	1.3872	3.8	(3,-1,-2,2)
68.29	1.3735	14.7	(4,-2,-2,0)
73.90	1.2824	1.2	(3,0,-3,2)
75.24	1.2630	1.3	(4,-3,-1,1)
75.24	1.2630	2.6	(4,-1,-3,1)
76.87	1.2401	5.6	(2,-2,0,3)
76.87	1.2401	11.1	(2,0,-2,3)
80.80	1.1894	2.2	(4,0,-4,0)
83.12	1.1620	16.7	(4,-2,-2,2)
84.42	1.1475	11.5	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.02683

eV/atom

Energy/atom

-7.35793

eV/atom

Energy above Hull

0.0853

eV/atom

Uncorrected Energy

-7.3099

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

0.7935

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.130850

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.829

Family

Fe-rich Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadohtl aaadvrku aaadwxie aaaeqelz aaafball

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184324

Reference Citation

The crystal structure and related material properties of Fe3Sb were obtained from the Materials Project database (MP-ID: mp-1184324, 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_Fe3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49379609
_cell_length_b   5.49379609
_cell_length_c   4.35953300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Sb
_chemical_formula_sum   'Fe6 Sb2'
_cell_volume   113.95035119
_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  0.15222900  0.30445800  0.25000000  1.0
  Fe  Fe1  1  0.69554200  0.84777100  0.25000000  1.0
  Fe  Fe2  1  0.15222900  0.84777100  0.25000000  1.0
  Fe  Fe3  1  0.84777100  0.69554200  0.75000000  1.0
  Fe  Fe4  1  0.30445800  0.15222900  0.75000000  1.0
  Fe  Fe5  1  0.84777100  0.15222900  0.75000000  1.0
  Sb  Sb6  1  0.33333300  0.66666700  0.75000000  1.0
  Sb  Sb7  1  0.66666700  0.33333300  0.25000000  1.0

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