Basic Information
Formula
Ho(CuS)2
MP-ID
mp-1018632
Elements
3
Sites
5
Density
6.9530
g/cm³
Volume
85.06
ų
Cell a
3.9495
Å
Cell b
3.9495
Å
Cell c
6.2965
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.07 | 6.2965 | 14.6 | (0,0,0,1) |
| 26.05 | 3.4204 | 5.4 | (1,0,-1,0) |
| 29.72 | 3.0055 | 100.0 | (1,0,-1,1) |
| 38.88 | 2.3164 | 67.4 | (1,0,-1,2) |
| 43.10 | 2.0988 | 14.0 | (0,0,0,3) |
| 45.96 | 1.9748 | 15.4 | (1,1,-2,0) |
| 45.96 | 1.9748 | 30.7 | (2,-1,-1,0) |
| 48.30 | 1.8843 | 1.4 | (1,1,-2,1) |
| 48.30 | 1.8843 | 2.9 | (2,-1,-1,1) |
| 51.06 | 1.7889 | 6.4 | (1,0,-1,3) |
| 55.69 | 1.6504 | 11.3 | (2,0,-2,1) |
| 55.69 | 1.6504 | 5.7 | (2,-2,0,1) |
| 58.65 | 1.5741 | 1.0 | (0,0,0,4) |
| 61.73 | 1.5028 | 11.2 | (2,0,-2,2) |
| 61.73 | 1.5028 | 5.6 | (2,-2,0,2) |
| 64.83 | 1.4382 | 8.0 | (1,1,-2,3) |
| 64.83 | 1.4382 | 15.9 | (2,-1,-1,3) |
| 65.25 | 1.4300 | 5.9 | (1,0,-1,4) |
| 65.25 | 1.4300 | 3.0 | (1,-1,0,4) |
| 71.11 | 1.3258 | 1.6 | (2,0,-2,3) |
| 75.00 | 1.2664 | 4.6 | (2,1,-3,1) |
| 75.00 | 1.2664 | 4.6 | (3,-1,-2,1) |
| 75.00 | 1.2664 | 4.6 | (3,-2,-1,1) |
| 77.56 | 1.2309 | 2.8 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.96566
eV/atom
Energy/atom
-15.09426
eV/atom
Energy above Hull
0.3077
eV/atom
Uncorrected Energy
-5.0012
eV/atom
Volume/atom
17.01
ų
c/a Ratio
1.5943
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6512
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.640%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5057
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.080
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018632
Reference Citation
The crystal structure and related material properties of Ho(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018632, 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_Ho(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94949748
_cell_length_b 3.94949748
_cell_length_c 6.29648700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CuS)2
_chemical_formula_sum 'Ho1 Cu2 S2'
_cell_volume 85.05750963
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.65924700 1.0
Cu Cu2 1 0.33333300 0.66666700 0.34075300 1.0
S S3 1 0.66666700 0.33333300 0.26401100 1.0
S S4 1 0.33333300 0.66666700 0.73598900 1.0
