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FeCu2SiSe4

High-Entropy Materials HEA

MP-ID: mp-1025510 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula
FeCu2SiSe4
MP-ID
mp-1025510
Elements
4
Sites
8
Density
5.0777
g/cm³
Volume
172.30
ų
Cell a
6.7878
Å
Cell b
6.7878
Å
Cell c
6.7878
Å
α Angle
131.40
°
β Angle
131.40
°
γ Angle
71.19
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
2θd (Å)Ihkl
16.06 5.5196 1.0 (1,1,-1)
22.51 3.9506 1.3 (1,-1,0)
27.77 3.2126 100.0 (2,0,-1)
32.04 2.7935 1.8 (1,-1,1)
36.03 2.4925 1.0 (2,0,-2)
36.88 2.4370 1.3 (2,-1,-1)
45.94 1.9753 23.5 (2,-2,0)
46.24 1.9633 46.2 (3,1,-3)
54.54 1.6827 28.4 (3,-1,-2)
55.06 1.6679 13.9 (3,3,-4)
67.00 1.3968 7.2 (2,-2,2)
67.93 1.3799 3.5 (4,4,-4)
74.00 1.2809 5.5 (4,-2,-1)
74.45 1.2744 11.0 (5,1,-4)
85.28 1.1381 14.7 (5,-1,-3)
85.92 1.1312 7.3 (4,4,-6)
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Energy Properties

Formation Energy/atom
-0.48466
eV/atom
Energy/atom
-4.99434
eV/atom
Energy above Hull
0.0536
eV/atom
Uncorrected Energy
-4.7583
eV/atom
Volume/atom
21.54
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0002
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.023220
μB/ų

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
0.125

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
3.5147
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.872%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3344
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.938
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
1
Phase Tendency
SS

Related Tasks

Related computation task IDs (5)
aaadndma aaaeakqz aaaeuawn aaafabid aaafxdeq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025510
Reference Citation

The crystal structure and related material properties of FeCu2SiSe4 were obtained from the Materials Project database (MP-ID: mp-1025510, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_FeCu2SiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78778727
_cell_length_b   6.78778727
_cell_length_c   6.78778727
_cell_angle_alpha   131.39527521
_cell_angle_beta   131.39527521
_cell_angle_gamma   71.18581736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2SiSe4
_chemical_formula_sum   'Fe1 Cu2 Si1 Se4'
_cell_volume   172.29663904
_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  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se4  1  0.86625700  0.38111500  0.00000000  1.0
  Se  Se5  1  0.38111500  0.86625700  0.00000000  1.0
  Se  Se6  1  0.61888500  0.61888500  0.48514300  1.0
  Se  Se7  1  0.13374300  0.13374300  0.51485700  1.0
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