Er3Si2IrOs

High-Entropy Materials HEA

MP-ID: mp-3251624 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Er3Si2IrOs

MP-ID

mp-3251624

Elements

Sites

Density

11.5263

g/cm³

Volume

270.96

Å³

Cell a

5.4831

Cell b

5.4831

Cell c

12.9808

α Angle

90.00

β Angle

90.00

γ Angle

136.03

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.64	6.4904	2.0	(0,0,2)
17.44	5.0844	2.0	(1,-1,0)
18.74	4.7342	2.4	(1,-1,1)
22.21	4.0025	5.0	(1,-1,2)
23.37	3.8069	14.6	(1,0,0)
27.06	3.2952	6.7	(1,-1,3)
27.16	3.2837	1.6	(1,0,2)
27.48	3.2452	7.6	(0,0,4)
31.30	2.8581	100.0	(1,0,3)
32.74	2.7355	39.7	(1,-1,4)
34.31	2.6138	70.8	(2,-1,0)
35.02	2.5624	8.7	(2,-1,1)
35.31	2.5422	32.6	(2,-2,0)
36.00	2.4948	1.6	(2,-2,1)
36.38	2.4697	38.9	(1,0,4)
37.08	2.4246	3.2	(2,-1,2)
38.95	2.3122	1.6	(1,-1,5)
40.31	2.2373	31.2	(2,-1,3)
41.18	2.1919	24.6	(2,-2,3)
41.75	2.1635	11.1	(0,0,6)
42.13	2.1449	10.6	(1,0,5)
44.12	2.0527	37.5	(1,1,0)
44.51	2.0356	27.0	(2,-1,4)
45.31	2.0013	1.6	(2,-2,4)

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Energy Properties

Formation Energy/atom

-0.94362

eV/atom

Energy/atom

-33.03911

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0391

eV/atom

Volume/atom

19.35

Å³

c/a Ratio

2.3674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

11.4171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.071%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4166

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdacm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251624

Reference Citation

The crystal structure and related material properties of Er3Si2IrOs were obtained from the Materials Project database (MP-ID: mp-3251624, 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…

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Raw CIF Data

# generated using pymatgen
data_Er3Si2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48313691
_cell_length_b   5.48313687
_cell_length_c   12.98083986
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.02958006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Si2IrOs
_chemical_formula_sum   'Er6 Si4 Ir2 Os2'
_cell_volume   270.95673029
_cell_formula_units_Z   2
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  0.77457275  0.22542725  0.60299909  1.0
  Er  Er1  1  0.51499628  0.48500372  0.25000000  1.0
  Er  Er2  1  0.22542725  0.77457275  0.39700091  1.0
  Er  Er3  1  0.77457275  0.22542725  0.89700091  1.0
  Er  Er4  1  0.48500372  0.51499628  0.75000000  1.0
  Er  Er5  1  0.22542725  0.77457275  0.10299909  1.0
  Si  Si6  1  0.06343522  0.93656478  0.58955697  1.0
  Si  Si7  1  0.06343522  0.93656478  0.91044303  1.0
  Si  Si8  1  0.93656478  0.06343522  0.41044303  1.0
  Si  Si9  1  0.93656478  0.06343522  0.08955697  1.0
  Ir  Ir10  1  0.80679282  0.19320718  0.25000000  1.0
  Ir  Ir11  1  0.19320718  0.80679282  0.75000000  1.0
  Os  Os12  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os13  1  0.50000000  0.50000000  0.50000000  1.0

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