FeCu2GeSe4

High-Entropy Materials HEA

MP-ID: mp-1087471 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

FeCu2GeSe4

MP-ID

mp-1087471

Elements

Sites

Density

5.3402

g/cm³

Volume

177.68

Å³

Cell a

6.8582

Cell b

6.8582

Cell c

6.8582

α Angle

131.40

β Angle

131.40

γ Angle

71.18

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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 11)

2θ	d (Å)	I	hkl
27.48	3.2457	100.0	(1,1,0)
45.45	1.9956	24.4	(0,0,2)
45.74	1.9836	47.8	(3,1,-1)
53.94	1.7000	29.0	(2,0,1)
54.45	1.6852	14.0	(3,3,-2)
66.23	1.4111	7.6	(2,-2,2)
67.13	1.3943	3.6	(4,4,-4)
73.13	1.2941	5.7	(1,1,2)
73.56	1.2875	11.1	(4,2,-1)
84.21	1.1498	15.4	(3,1,1)
84.83	1.1430	7.5	(4,4,-2)

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Energy Properties

Formation Energy/atom

-0.45886

eV/atom

Energy/atom

-4.86825

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-4.6323

eV/atom

Volume/atom

22.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8945

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

14.8282

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3232

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacvyyf aaadndox aaaetzwe aaafaejt aaafixvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087471

Reference Citation

The crystal structure and related material properties of FeCu2GeSe4 were obtained from the Materials Project database (MP-ID: mp-1087471, 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_FeCu2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85820284
_cell_length_b   6.85820284
_cell_length_c   6.85820284
_cell_angle_alpha   131.40179561
_cell_angle_beta   131.40179561
_cell_angle_gamma   71.17548259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2GeSe4
_chemical_formula_sum   'Fe1 Cu2 Ge1 Se4'
_cell_volume   177.68128559
_cell_formula_units_Z   1
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
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se4  1  0.37375200  0.88287500  0.00000000  1.0
  Se  Se5  1  0.88287500  0.37375200  0.00000000  1.0
  Se  Se6  1  0.62624800  0.62624800  0.50912300  1.0
  Se  Se7  1  0.11712500  0.11712500  0.49087700  1.0

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