Ho19Er(Ir3Os)3

High-Entropy Materials HEA

MP-ID: mp-3296876 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Ho19Er(Ir3Os)3

MP-ID

mp-3296876

Elements

Sites

Density

12.6870

g/cm³

Volume

733.16

Å³

Cell a

10.7237

Cell b

10.7237

Cell c

6.3755

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.67	7.5828	4.5	(1,-1,0)
11.67	7.5828	4.5	(1,1,0)
16.53	5.3618	9.0	(2,0,0)
16.53	5.3618	9.0	(0,2,0)
23.21	3.8325	22.3	(2,-1,1)
23.21	3.8325	22.3	(1,-2,1)
23.21	3.8325	22.2	(2,1,1)
23.21	3.8325	22.3	(1,2,1)
23.46	3.7914	7.3	(2,-2,0)
23.46	3.7914	7.3	(2,2,0)
27.99	3.1877	8.5	(0,0,2)
29.23	3.0556	31.4	(1,0,2)
29.84	2.9940	46.9	(3,-1,1)
29.84	2.9940	44.9	(1,-3,1)
29.84	2.9939	44.9	(3,1,1)
29.84	2.9939	46.9	(1,3,1)
32.68	2.7401	27.6	(2,0,2)
32.68	2.7401	27.6	(0,2,2)
33.24	2.6954	41.5	(3,-2,1)
33.24	2.6954	42.5	(2,-3,1)
33.24	2.6953	42.6	(3,2,1)
33.24	2.6953	41.4	(2,3,1)
33.76	2.6548	50.4	(2,-1,2)
33.76	2.6548	49.6	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.80963

eV/atom

Energy/atom

-41.08653

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.0865

eV/atom

Volume/atom

22.91

Å³

c/a Ratio

0.5945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0347

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9965

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2850

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4694

smaller = more stable mixing

VEC

10.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7188

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296876

Reference Citation

The crystal structure and related material properties of Ho19Er(Ir3Os)3 were obtained from the Materials Project database (MP-ID: mp-3296876, 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_Ho19Er(Ir3Os)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.72367334
_cell_length_b   10.72366525
_cell_length_c   6.37548992
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00024141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho19Er(Ir3Os)3
_chemical_formula_sum   'Ho19 Er1 Ir9 Os3'
_cell_volume   733.16274444
_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
  Ho  Ho0  1  0.29397672  0.08610954  0.38068343  1.0
  Ho  Ho1  1  0.29396870  0.91434857  0.88101499  1.0
  Ho  Ho2  1  0.70603130  0.08565143  0.88101499  1.0
  Ho  Ho3  1  0.70602328  0.91389046  0.38068343  1.0
  Ho  Ho4  1  0.58562701  0.79382285  0.88116075  1.0
  Ho  Ho5  1  0.58606133  0.20635111  0.38065142  1.0
  Ho  Ho6  1  0.41393867  0.79364889  0.38065142  1.0
  Ho  Ho7  1  0.41437299  0.20617715  0.88116075  1.0
  Ho  Ho8  1  0.20849710  0.41381283  0.62215402  1.0
  Ho  Ho9  1  0.20727069  0.58717301  0.11755275  1.0
  Ho  Ho10  1  0.79272931  0.41282699  0.11755275  1.0
  Ho  Ho11  1  0.79150290  0.58618717  0.62215402  1.0
  Ho  Ho12  1  0.91279090  0.70707981  0.11773839  1.0
  Ho  Ho13  1  0.91377998  0.29185818  0.62211791  1.0
  Ho  Ho14  1  0.08622002  0.70814182  0.62211791  1.0
  Ho  Ho15  1  0.08720910  0.29292019  0.11773839  1.0
  Ho  Ho16  1  0.00000000  0.00000000  0.49833624  1.0
  Ho  Ho17  1  0.00000000  0.00000000  0.99866763  1.0
  Ho  Ho18  1  0.50000000  0.50000000  0.99862736  1.0
  Er  Er19  1  0.50000000  0.50000000  0.49832027  1.0
  Ir  Ir20  1  0.84913659  0.15376915  0.24933914  1.0
  Ir  Ir21  1  0.84796057  0.84716183  0.74895096  1.0
  Ir  Ir22  1  0.15203943  0.15283817  0.74895096  1.0
  Ir  Ir23  1  0.15086341  0.84623085  0.24933914  1.0
  Ir  Ir24  1  0.65264005  0.34846616  0.74815636  1.0
  Ir  Ir25  1  0.65315692  0.65066187  0.25016832  1.0
  Ir  Ir26  1  0.34684308  0.34933813  0.25016832  1.0
  Ir  Ir27  1  0.34735995  0.65153384  0.74815636  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.37487433  1.0
  Os  Os29  1  0.50000000  0.00000000  0.13016338  1.0
  Os  Os30  1  0.50000000  0.00000000  0.62958470  1.0
  Os  Os31  1  0.00000000  0.50000000  0.87204717  1.0

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