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Er2CuNiHg

High-Entropy Materials HEA

MP-ID: mp-3247616 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
Er2CuNiHg
MP-ID
mp-3247616
Elements
4
Sites
5
Density
11.1232
g/cm³
Volume
98.13
ų
Cell a
7.2517
Å
Cell b
7.2517
Å
Cell c
3.5845
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.63
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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)
2θd (Å)Ihkl
12.68 6.9816 3.0 (1,-1,0)
25.52 3.4908 1.6 (2,-2,0)
27.98 3.1887 6.0 (1,-1,1)
29.79 2.9989 22.1 (2,-1,0)
29.79 2.9989 22.1 (1,-2,0)
34.50 2.5994 100.0 (1,0,1)
35.91 2.5008 68.1 (2,-2,1)
38.69 2.3272 9.7 (3,-3,0)
39.17 2.3001 4.9 (2,-1,1)
39.17 2.3001 4.9 (1,-2,1)
39.62 2.2748 20.1 (3,-2,0)
39.62 2.2748 20.1 (2,-3,0)
46.31 1.9607 22.7 (1,1,0)
46.53 1.9519 1.9 (3,-3,1)
47.33 1.9206 2.7 (3,-2,1)
47.33 1.9206 2.7 (2,-3,1)
50.95 1.7922 17.1 (0,0,2)
51.39 1.7779 1.7 (4,-3,0)
51.39 1.7779 1.7 (3,-4,0)
52.42 1.7454 5.8 (4,-4,0)
54.98 1.6702 2.1 (2,0,1)
57.90 1.5928 8.3 (4,-3,1)
57.90 1.5928 8.3 (3,-4,1)
58.85 1.5693 2.0 (4,-4,1)
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Energy Properties

Formation Energy/atom
-0.46774
eV/atom
Energy/atom
-28.47718
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4772
eV/atom
Volume/atom
19.63
ų
c/a Ratio
0.4943

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
Er · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
146.4030
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.576%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3431
smaller = more stable mixing
VEC
11.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.105
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcuei

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247616
Reference Citation

The crystal structure and related material properties of Er2CuNiHg were obtained from the Materials Project database (MP-ID: mp-3247616, 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_Er2CuNiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25171616
_cell_length_b   7.25171506
_cell_length_c   3.58445592
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.62706451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2CuNiHg
_chemical_formula_sum   'Er2 Cu1 Ni1 Hg1'
_cell_volume   98.13281651
_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  0.36762563  0.63237437  0.50000000  1.0
  Er  Er1  1  0.63413773  0.36586227  0.50000000  1.0
  Cu  Cu2  1  0.20108741  0.79891259  0.00000000  1.0
  Ni  Ni3  1  0.79851373  0.20148627  0.00000000  1.0
  Hg  Hg4  1  0.99863650  0.00136350  0.00000000  1.0
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