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Er2AlRuPt

High-Entropy Materials HEA

MP-ID: mp-3249721 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Er2AlRuPt
MP-ID
mp-3249721
Elements
4
Sites
5
Density
11.0103
g/cm³
Volume
99.19
ų
Cell a
5.4906
Å
Cell b
5.4906
Å
Cell c
5.4906
Å
α Angle
136.44
°
β Angle
116.13
°
γ Angle
80.50
°
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)
2θd (Å)Ihkl
18.59 4.7742 16.8 (1,0,0)
18.59 4.7742 16.8 (0,1,-1)
21.20 4.1905 3.2 (1,1,-1)
24.29 3.6646 16.0 (1,0,-1)
24.29 3.6646 16.0 (0,1,0)
26.72 3.3359 89.4 (0,0,1)
30.79 2.9044 1.4 (1,-1,1)
34.36 2.6099 100.0 (2,0,-1)
35.66 2.5176 41.2 (2,1,-1)
37.68 2.3871 55.0 (2,0,0)
37.68 2.3871 55.0 (0,2,-2)
39.09 2.3041 51.8 (2,1,-2)
39.09 2.3041 51.8 (1,2,-1)
39.59 2.2762 92.6 (1,0,1)
39.59 2.2762 30.9 (1,-2,1)
43.18 2.0952 22.5 (2,2,-2)
44.47 2.0374 52.3 (1,-1,-1)
48.24 1.8866 2.4 (2,-1,1)
48.59 1.8739 6.1 (1,0,-2)
51.51 1.7743 2.7 (3,1,-2)
52.31 1.7489 18.9 (1,-1,2)
53.96 1.6992 2.2 (3,1,-1)
53.96 1.6992 2.2 (1,3,-3)
57.07 1.6139 16.9 (3,-1,0)
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Energy Properties

Formation Energy/atom
-0.96940
eV/atom
Energy/atom
-31.26845
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.2685
eV/atom
Volume/atom
19.84
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
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
1.6099
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.767%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4509
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.639
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcxhh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249721
Reference Citation

The crystal structure and related material properties of Er2AlRuPt were obtained from the Materials Project database (MP-ID: mp-3249721, 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_Er2AlRuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49056278
_cell_length_b   5.49056184
_cell_length_c   5.49056231
_cell_angle_alpha   136.43676963
_cell_angle_beta   116.12736316
_cell_angle_gamma   80.50379442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2AlRuPt
_chemical_formula_sum   'Er2 Al1 Ru1 Pt1'
_cell_volume   99.18525522
_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  0.69248623  0.19827616  0.49420807  1.0
  Er  Er1  1  0.29593191  0.80172384  0.49420807  1.0
  Al  Al2  1  0.01192254  1.00000000  0.01192254  1.0
  Ru  Ru3  1  0.25789037  0.50000000  0.75789037  1.0
  Pt  Pt4  1  0.74176895  0.50000000  0.24176895  1.0
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