FeCoSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025124 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeCoSn

MP-ID

mp-1025124

Elements

Sites

Density

9.3214

g/cm³

Volume

83.19

Å³

Cell a

4.3006

Cell b

4.3006

Cell c

5.1937

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
23.89	3.7244	6.7	(1,0,-1,0)
23.89	3.7244	3.3	(1,-1,0,0)
29.51	3.0267	30.2	(1,0,-1,1)
34.54	2.5968	20.3	(0,0,0,2)
42.02	2.1503	44.6	(1,1,-2,0)
42.02	2.1503	89.1	(2,-1,-1,0)
42.43	2.1302	100.0	(1,0,-1,2)
48.91	1.8622	1.7	(2,0,-2,0)
52.18	1.7529	4.9	(2,0,-2,1)
52.18	1.7529	2.4	(2,-2,0,1)
55.48	1.6562	32.5	(2,-1,-1,2)
58.82	1.5699	3.6	(1,0,-1,3)
58.82	1.5699	1.8	(1,-1,0,3)
61.25	1.5133	21.6	(2,0,-2,2)
61.25	1.5133	10.8	(2,-2,0,2)
66.41	1.4077	1.1	(3,-1,-2,0)
69.14	1.3587	2.4	(2,1,-3,1)
69.14	1.3587	4.8	(3,-1,-2,1)
72.85	1.2984	8.4	(0,0,0,4)
74.89	1.2679	3.0	(2,0,-2,3)
76.77	1.2415	14.6	(3,0,-3,0)
76.77	1.2415	7.3	(3,-3,0,0)
77.06	1.2376	10.9	(2,1,-3,2)
77.06	1.2376	21.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.11972

eV/atom

Energy/atom

-6.41795

eV/atom

Energy above Hull

0.1836

eV/atom

Uncorrected Energy

-6.4180

eV/atom

Volume/atom

13.86

Å³

c/a Ratio

1.2077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.075790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.4638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.976%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0535

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.495

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.472

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (5)

aaadootx aaadvzqj aaadyldf aaaeqlks aaafbntp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025124

Reference Citation

The crystal structure and related material properties of FeCoSn were obtained from the Materials Project database (MP-ID: mp-1025124, 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_FeCoSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30060732
_cell_length_b   4.30060732
_cell_length_c   5.19365800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoSn
_chemical_formula_sum   'Fe2 Co2 Sn2'
_cell_volume   83.18855984
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.33333300  0.66666700  0.75000000  1.0
  Co  Co3  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn5  1  0.66666700  0.33333300  0.75000000  1.0

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