Er20Ir3Os4Rh5
High-Entropy Materials HEAMP-ID: mp-3293029 · Space group: C2 (#5)
Basic Information
Formula
Er20Ir3Os4Rh5
MP-ID
mp-3293029
Elements
4
Sites
32
Density
11.9445
g/cm³
Volume
722.53
ų
Cell a
10.6724
Å
Cell b
10.6724
Å
Cell c
6.3436
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.89
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.28 | 10.6724 | 11.6 | (1,0,0) |
| 11.72 | 7.5538 | 17.3 | (1,1,0) |
| 11.74 | 7.5392 | 9.2 | (1,-1,0) |
| 16.61 | 5.3362 | 32.2 | (2,0,0) |
| 18.28 | 4.8539 | 3.9 | (1,-1,1) |
| 18.58 | 4.7765 | 1.6 | (2,1,0) |
| 23.31 | 3.8159 | 5.7 | (2,1,-1) |
| 23.31 | 3.8157 | 5.4 | (2,1,1) |
| 23.34 | 3.8120 | 4.3 | (2,-1,-1) |
| 23.34 | 3.8120 | 4.2 | (2,-1,1) |
| 23.56 | 3.7769 | 3.7 | (2,2,0) |
| 23.60 | 3.7696 | 6.9 | (2,-2,0) |
| 25.03 | 3.5575 | 2.2 | (3,0,0) |
| 26.42 | 3.3729 | 1.2 | (3,-1,0) |
| 27.52 | 3.2406 | 1.5 | (2,-2,1) |
| 28.13 | 3.1718 | 2.5 | (0,0,2) |
| 29.38 | 3.0404 | 18.9 | (1,0,-2) |
| 29.38 | 3.0403 | 13.8 | (1,0,2) |
| 29.98 | 2.9809 | 36.6 | (3,1,-1) |
| 29.98 | 2.9808 | 43.9 | (3,1,1) |
| 30.00 | 2.9782 | 37.4 | (3,-1,-1) |
| 30.01 | 2.9781 | 43.0 | (3,-1,1) |
| 30.57 | 2.9245 | 1.4 | (1,1,-2) |
| 30.57 | 2.9244 | 1.5 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.73206
eV/atom
Energy/atom
-37.23859
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.2386
eV/atom
Volume/atom
22.58
ų
c/a Ratio
0.5944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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 · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0656
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8598
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.162%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4815
smaller = more stable mixing
VEC
10.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7687
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293029
Reference Citation
The crystal structure and related material properties of Er20Ir3Os4Rh5 were obtained from the Materials Project database (MP-ID: mp-3293029, 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_Er20Ir3Os4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67237450
_cell_length_b 10.67237450
_cell_length_c 6.34359453
_cell_angle_alpha 90.00171696
_cell_angle_beta 90.00171696
_cell_angle_gamma 89.88911036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er20Ir3Os4Rh5
_chemical_formula_sum 'Er20 Ir3 Os4 Rh5'
_cell_volume 722.53138340
_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 0.29408091 0.08647929 0.37626395 1.0
Er Er1 1 0.29438876 0.91292604 0.87604106 1.0
Er Er2 1 0.70542997 0.08537421 0.87553276 1.0
Er Er3 1 0.70528996 0.91290876 0.37545130 1.0
Er Er4 1 0.58467633 0.79287949 0.87726318 1.0
Er Er5 1 0.58450788 0.20597560 0.37548646 1.0
Er Er6 1 0.41504569 0.79311370 0.37639141 1.0
Er Er7 1 0.41302161 0.20592743 0.87665774 1.0
Er Er8 1 0.20712051 0.41532367 0.62273682 1.0
Er Er9 1 0.20688630 0.58495431 0.12360859 1.0
Er Er10 1 0.79402440 0.41549212 0.12451354 1.0
Er Er11 1 0.79407257 0.58697839 0.62334226 1.0
Er Er12 1 0.91352071 0.70591909 0.12373605 1.0
Er Er13 1 0.91462579 0.29457003 0.62446724 1.0
Er Er14 1 0.08707396 0.70561124 0.62395894 1.0
Er Er15 1 0.08709124 0.29471004 0.12454870 1.0
Er Er16 1 0.99947199 0.00000076 0.49989237 1.0
Er Er17 1 0.99999924 0.00052801 0.00010763 1.0
Er Er18 1 0.49999747 0.49965704 0.99988691 1.0
Er Er19 1 0.50034296 0.50000253 0.50011309 1.0
Ir Ir20 1 0.65261058 0.65144396 0.24978384 1.0
Ir Ir21 1 0.34855604 0.34738942 0.25021616 1.0
Ir Ir22 1 0.34757392 0.65242608 0.75000000 1.0
Os Os23 1 0.49995651 0.00027301 0.12529654 1.0
Os Os24 1 0.50006203 0.00025354 0.62567208 1.0
Os Os25 1 0.99974646 0.49993797 0.87432792 1.0
Os Os26 1 0.99972699 0.50004349 0.37470346 1.0
Rh Rh27 1 0.84842122 0.15157878 0.25000000 1.0
Rh Rh28 1 0.84889417 0.84934268 0.75013805 1.0
Rh Rh29 1 0.15065732 0.15110583 0.74986195 1.0
Rh Rh30 1 0.15079988 0.84920012 0.25000000 1.0
Rh Rh31 1 0.65232663 0.34767337 0.75000000 1.0
