YbCu2HgPt2
High-Entropy Materials HEAMP-ID: mp-3250049 · Space group: Imm2 (#44)
Basic Information
Formula
YbCu2HgPt2
MP-ID
mp-3250049
Elements
4
Sites
6
Density
15.0825
g/cm³
Volume
98.08
ų
Cell a
5.1452
Å
Cell b
5.4679
Å
Cell c
5.1452
Å
α Angle
57.90
°
β Angle
58.75
°
γ Angle
57.90
°
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 |
|---|---|---|---|
| 20.49 | 4.3338 | 6.1 | (0,1,0) |
| 20.49 | 4.3338 | 6.1 | (1,1,1) |
| 21.59 | 4.1154 | 5.3 | (0,0,1) |
| 21.59 | 4.1154 | 5.3 | (1,0,0) |
| 25.06 | 3.5538 | 16.4 | (1,0,1) |
| 32.76 | 2.7340 | 2.2 | (1,2,1) |
| 34.97 | 2.5660 | 45.8 | (1,-1,0) |
| 34.97 | 2.5660 | 15.3 | (2,1,1) |
| 35.57 | 2.5238 | 40.1 | (1,0,-1) |
| 39.57 | 2.2773 | 100.0 | (1,2,0) |
| 39.57 | 2.2773 | 33.3 | (2,2,1) |
| 41.40 | 2.1810 | 22.2 | (0,1,2) |
| 41.40 | 2.1810 | 11.1 | (1,-1,-1) |
| 41.40 | 2.1810 | 11.1 | (2,1,0) |
| 41.54 | 2.1739 | 11.5 | (1,-1,1) |
| 41.54 | 2.1739 | 11.5 | (2,1,2) |
| 41.68 | 2.1669 | 18.1 | (0,2,0) |
| 41.68 | 2.1669 | 18.1 | (2,2,2) |
| 42.13 | 2.1447 | 27.1 | (1,0,2) |
| 42.13 | 2.1447 | 27.1 | (2,0,1) |
| 44.01 | 2.0577 | 16.5 | (0,0,2) |
| 44.01 | 2.0577 | 16.5 | (2,0,0) |
| 49.13 | 1.8545 | 1.8 | (2,2,0) |
| 54.37 | 1.6874 | 1.2 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-0.65352
eV/atom
Energy/atom
-35.74789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.7479
eV/atom
Volume/atom
16.35
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
1.2076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.283%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3954
smaller = more stable mixing
VEC
11.333
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-3250049
Reference Citation
The crystal structure and related material properties of YbCu2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3250049, 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_YbCu2HgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14523382
_cell_length_b 5.46790894
_cell_length_c 5.14523525
_cell_angle_alpha 57.90285319
_cell_angle_beta 58.74914419
_cell_angle_gamma 57.90285239
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCu2HgPt2
_chemical_formula_sum 'Yb1 Cu2 Hg1 Pt2'
_cell_volume 98.08423986
_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
Yb Yb0 1 0.74870576 0.75129424 0.74870576 1.0
Cu Cu1 1 0.87577285 0.37261573 0.37899670 1.0
Cu Cu2 1 0.37899670 0.37261573 0.87577285 1.0
Hg Hg3 1 0.99580319 0.00419681 0.99580319 1.0
Pt Pt4 1 0.37536125 0.87443775 0.37536125 1.0
Pt Pt5 1 0.37536125 0.37483875 0.37536125 1.0
