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Er2AlIrRu

高熵材料 HEA

MP-ID: mp-3250374 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Er2AlIrRu
MP-ID
mp-3250374
Elements
4
Sites
5
Density
11.1659
g/cm³
Volume
97.38
ų
Cell a
5.4766
Å
Cell b
5.4766
Å
Cell c
5.4766
Å
α Angle
137.26
°
β Angle
115.68
°
γ Angle
80.34
°
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
18.55 4.7839 32.4 (0,1,-1)
21.23 4.1848 1.9 (1,1,-1)
24.71 3.6025 29.0 (1,0,-1)
27.08 3.2934 70.3 (0,0,1)
30.67 2.9151 1.5 (1,-1,1)
34.66 2.5880 24.7 (1,1,-2)
34.66 2.5880 74.2 (2,0,-1)
35.68 2.5166 30.9 (1,2,-2)
37.60 2.3920 100.0 (0,2,-2)
39.41 2.2866 42.8 (2,1,-2)
39.41 2.2866 42.8 (1,2,-1)
39.78 2.2661 25.7 (0,1,-2)
39.78 2.2661 77.2 (1,0,1)
43.24 2.0924 22.6 (2,2,-2)
45.45 1.9956 43.6 (1,-1,-1)
48.06 1.8930 1.4 (1,-2,2)
49.49 1.8418 4.1 (1,0,-2)
49.49 1.8418 1.4 (1,-2,0)
51.76 1.7661 2.6 (3,1,-2)
52.36 1.7473 20.7 (1,-1,2)
53.94 1.6998 1.3 (1,3,-3)
53.94 1.6998 1.3 (3,1,-1)
57.13 1.6124 3.0 (0,2,-3)
57.13 1.6124 9.1 (1,-3,2)
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Energy Properties

Formation Energy/atom
-0.84305
eV/atom
Energy/atom
-31.31642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3164
eV/atom
Volume/atom
19.48
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

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
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
5.5602
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4316
smaller = more stable mixing
VEC
8.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.937
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcygk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250374
Reference Citation

The crystal structure and related material properties of Er2AlIrRu were obtained from the Materials Project database (MP-ID: mp-3250374, 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_Er2AlIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47656270
_cell_length_b   5.47656265
_cell_length_c   5.47656329
_cell_angle_alpha   137.26073853
_cell_angle_beta   115.68021102
_cell_angle_gamma   80.34021354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2AlIrRu
_chemical_formula_sum   'Er2 Al1 Ir1 Ru1'
_cell_volume   97.37661248
_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  0.70005822  0.20181318  0.49824405  1.0
  Er  Er1  1  0.29643087  0.79818682  0.49824405  1.0
  Al  Al2  1  0.00298493  1.00000000  0.00298493  1.0
  Ir  Ir3  1  0.73590925  0.50000000  0.23590925  1.0
  Ru  Ru4  1  0.26461573  0.50000000  0.76461573  1.0
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