Basic Information
Formula
KCu4Se3
MP-ID
mp-10092
Elements
3
Sites
8
Density
5.5542
g/cm³
Volume
158.50
ų
Cell a
4.0078
Å
Cell b
4.0078
Å
Cell c
9.8678
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.96 | 9.8678 | 86.4 | (0,0,1) |
| 17.98 | 4.9339 | 18.6 | (0,0,2) |
| 22.18 | 4.0078 | 2.0 | (1,0,0) |
| 23.97 | 3.7133 | 18.0 | (1,0,1) |
| 27.11 | 3.2893 | 4.7 | (0,0,3) |
| 28.70 | 3.1108 | 88.0 | (1,0,2) |
| 32.88 | 2.7239 | 25.0 | (1,1,1) |
| 35.30 | 2.5426 | 7.1 | (1,0,3) |
| 36.57 | 2.4574 | 10.4 | (1,1,2) |
| 42.09 | 2.1470 | 100.0 | (1,1,3) |
| 43.06 | 2.1009 | 2.8 | (1,0,4) |
| 45.25 | 2.0039 | 61.7 | (2,0,0) |
| 46.23 | 1.9638 | 6.8 | (2,0,1) |
| 48.95 | 1.8607 | 33.4 | (1,1,4) |
| 49.07 | 1.8566 | 5.5 | (2,0,2) |
| 51.62 | 1.7705 | 10.9 | (1,0,5) |
| 51.84 | 1.7635 | 4.6 | (2,1,1) |
| 53.55 | 1.7113 | 2.3 | (2,0,3) |
| 54.47 | 1.6846 | 27.4 | (2,1,2) |
| 55.91 | 1.6446 | 10.5 | (0,0,6) |
| 56.85 | 1.6195 | 9.5 | (1,1,5) |
| 58.66 | 1.5739 | 3.0 | (2,1,3) |
| 64.23 | 1.4500 | 1.5 | (2,1,4) |
| 65.92 | 1.4170 | 18.8 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.53423
eV/atom
Energy/atom
-4.03622
eV/atom
Energy above Hull
0.0145
eV/atom
Uncorrected Energy
-3.8592
eV/atom
Volume/atom
19.81
ų
c/a Ratio
2.4621
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
41.111
GPa
GVRH
14.519
GPa
Young's Modulus E
38.969
GPa
Poisson Ratio ν
0.342
Pugh Ratio K/G
2.832
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.831
Lame λ
31.432
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.383%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5408
smaller = more stable mixing
VEC
7.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10092
Reference Citation
The crystal structure and related material properties of KCu4Se3 were obtained from the Materials Project database (MP-ID: mp-10092, 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
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Raw CIF Data
# generated using pymatgen
data_KCu4Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00783100
_cell_length_b 4.00783100
_cell_length_c 9.86775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCu4Se3
_chemical_formula_sum 'K1 Cu4 Se3'
_cell_volume 158.50283206
_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
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.16199400 1.0
Cu Cu2 1 0.00000000 0.50000000 0.83800600 1.0
Cu Cu3 1 0.50000000 0.00000000 0.83800600 1.0
Cu Cu4 1 0.00000000 0.50000000 0.16199400 1.0
Se Se5 1 0.00000000 0.00000000 0.30191600 1.0
Se Se6 1 0.00000000 0.00000000 0.69808400 1.0
Se Se7 1 0.50000000 0.50000000 0.00000000 1.0
