ErCu2HgPt2
High-Entropy Materials HEAMP-ID: mp-3251644 · Space group: Imm2 (#44)
Basic Information
Formula
ErCu2HgPt2
MP-ID
mp-3251644
Elements
4
Sites
6
Density
14.8429
g/cm³
Volume
99.02
ų
Cell a
5.1686
Å
Cell b
5.4940
Å
Cell c
5.1686
Å
α Angle
57.89
°
β Angle
58.22
°
γ Angle
57.89
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 20.37 | 4.3606 | 9.0 | (0,1,0) |
| 21.59 | 4.1167 | 8.2 | (1,0,0) |
| 24.84 | 3.5842 | 13.0 | (1,0,1) |
| 32.60 | 2.7470 | 1.5 | (1,2,1) |
| 34.81 | 2.5775 | 22.5 | (1,-1,0) |
| 34.81 | 2.5775 | 22.5 | (0,1,-1) |
| 35.71 | 2.5143 | 29.2 | (1,0,-1) |
| 39.44 | 2.2850 | 100.0 | (1,2,0) |
| 41.20 | 2.1912 | 17.5 | (1,-1,1) |
| 41.41 | 2.1803 | 13.6 | (0,2,0) |
| 41.41 | 2.1803 | 13.6 | (2,2,2) |
| 41.46 | 2.1782 | 24.2 | (2,1,0) |
| 41.46 | 2.1782 | 8.1 | (0,1,2) |
| 41.86 | 2.1582 | 20.1 | (2,0,1) |
| 41.86 | 2.1582 | 20.1 | (1,0,2) |
| 43.99 | 2.0583 | 12.6 | (2,0,0) |
| 43.99 | 2.0583 | 12.6 | (0,0,2) |
| 49.12 | 1.8547 | 1.5 | (2,2,0) |
| 50.96 | 1.7921 | 1.0 | (2,0,2) |
| 54.03 | 1.6971 | 1.9 | (1,-2,0) |
| 55.81 | 1.6472 | 3.9 | (1,2,-1) |
| 55.81 | 1.6472 | 1.3 | (1,2,3) |
| 59.60 | 1.5513 | 7.3 | (1,3,0) |
| 59.60 | 1.5513 | 2.4 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.65278
eV/atom
Energy/atom
-35.31316
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.3132
eV/atom
Volume/atom
16.50
ų
c/a Ratio
1.0000
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 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
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.3123
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.283%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3483
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.403
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251644
Reference Citation
The crystal structure and related material properties of ErCu2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3251644, 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_ErCu2HgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16857605
_cell_length_b 5.49401525
_cell_length_c 5.16857520
_cell_angle_alpha 57.89432501
_cell_angle_beta 58.21590998
_cell_angle_gamma 57.89432765
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu2HgPt2
_chemical_formula_sum 'Er1 Cu2 Hg1 Pt2'
_cell_volume 99.02092536
_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
Er Er0 1 0.74479485 0.75520515 0.74479485 1.0
Cu Cu1 1 0.87898233 0.37088999 0.37923769 1.0
Cu Cu2 1 0.37923769 0.37088999 0.87898233 1.0
Hg Hg3 1 0.99127237 0.00872763 0.99127237 1.0
Pt Pt4 1 0.37785588 0.87165952 0.37785588 1.0
Pt Pt5 1 0.37785588 0.37262672 0.37785588 1.0
