FeSn3

Traditional Materials TRA

MP-ID: mp-1184775 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeSn3

MP-ID

mp-1184775

Elements

Sites

Density

7.8473

g/cm³

Volume

174.35

Å³

Cell a

6.6424

Cell b

6.6424

Cell c

4.5629

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
24.91	3.5749	19.4	(1,0,-1,1)
26.84	3.3212	3.5	(2,-1,-1,0)
31.09	2.8763	39.9	(2,0,-2,0)
36.94	2.4332	50.0	(2,-2,0,1)
36.94	2.4332	100.0	(2,0,-2,1)
39.50	2.2815	29.7	(0,0,0,2)
41.53	2.1742	10.1	(3,-1,-2,0)
47.41	1.9175	1.1	(3,0,-3,0)
48.40	1.8805	1.7	(2,-1,-1,2)
51.10	1.7874	6.7	(2,-2,0,2)
51.10	1.7874	13.4	(2,0,-2,2)
51.71	1.7678	8.7	(3,0,-3,1)
55.32	1.6606	27.6	(4,-2,-2,0)
58.65	1.5740	7.7	(3,-1,-2,2)
61.58	1.5061	1.2	(4,-1,-3,1)
63.24	1.4705	1.8	(1,0,-1,3)
63.36	1.4679	1.6	(3,0,-3,2)
64.83	1.4381	1.3	(4,-4,0,0)
64.83	1.4381	2.5	(4,0,-4,0)
68.40	1.3716	7.1	(4,-4,0,1)
68.40	1.3716	14.2	(4,0,-4,1)
69.97	1.3446	8.0	(2,-2,0,3)
69.97	1.3446	15.9	(2,0,-2,3)
70.09	1.3426	18.5	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.47531

eV/atom

Energy/atom

-4.64937

eV/atom

Energy above Hull

0.4767

eV/atom

Uncorrected Energy

-4.6494

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

0.6869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 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

0.606

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (5)

aaadofee aaadvutd aaadxvzh aaaeqcti aaafbecs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184775

Reference Citation

The crystal structure and related material properties of FeSn3 were obtained from the Materials Project database (MP-ID: mp-1184775, 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_FeSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64242270
_cell_length_b   6.64242270
_cell_length_c   4.56294200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn3
_chemical_formula_sum   'Fe2 Sn6'
_cell_volume   174.35265600
_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  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn2  1  0.18211100  0.36422200  0.25000000  1.0
  Sn  Sn3  1  0.63577800  0.81788900  0.25000000  1.0
  Sn  Sn4  1  0.18211100  0.81788900  0.25000000  1.0
  Sn  Sn5  1  0.81788900  0.63577800  0.75000000  1.0
  Sn  Sn6  1  0.36422200  0.18211100  0.75000000  1.0
  Sn  Sn7  1  0.81788900  0.18211100  0.75000000  1.0

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