Ho3MgIr8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294870 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ho3MgIr8

MP-ID

mp-3294870

Elements

Sites

Density

16.4136

g/cm³

Volume

208.09

Å³

Cell a

5.2838

Cell b

5.2838

Cell c

8.6064

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
10.28	8.6064	5.9	(0,0,0,1)
19.40	4.5759	32.3	(1,0,-1,0)
20.64	4.3032	19.4	(0,0,0,2)
22.00	4.0403	14.1	(1,0,-1,1)
22.00	4.0403	7.0	(1,-1,0,1)
28.47	3.1348	9.4	(1,0,-1,2)
33.93	2.6419	8.0	(1,1,-2,0)
33.93	2.6419	16.0	(2,-1,-1,0)
35.55	2.5256	1.6	(2,-1,-1,1)
36.98	2.4306	84.8	(1,0,-1,3)
39.38	2.2880	8.5	(2,0,-2,0)
39.38	2.2879	4.2	(2,-2,0,0)
40.05	2.2514	45.2	(1,1,-2,2)
40.05	2.2514	90.5	(2,-1,-1,2)
40.81	2.2112	50.0	(2,0,-2,1)
40.81	2.2112	100.0	(2,-2,0,1)
41.99	2.1516	34.3	(0,0,0,4)
44.87	2.0202	17.6	(2,0,-2,2)
44.87	2.0202	35.2	(2,-2,0,2)
46.65	1.9471	26.3	(1,0,-1,4)
51.06	1.7887	6.1	(2,0,-2,3)
51.06	1.7887	12.1	(2,-2,0,3)
52.94	1.7295	1.3	(2,1,-3,0)
52.94	1.7295	2.6	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.80565

eV/atom

Energy/atom

-44.27966

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.2797

eV/atom

Volume/atom

17.34

Å³

c/a Ratio

1.6288

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

1.5143

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4483

smaller = more stable mixing

VEC

8.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.570

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (1)

aaahfmbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294870

Reference Citation

The crystal structure and related material properties of Ho3MgIr8 were obtained from the Materials Project database (MP-ID: mp-3294870, 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_Ho3MgIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28378300
_cell_length_b   5.28378228
_cell_length_c   8.60642561
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3MgIr8
_chemical_formula_sum   'Ho3 Mg1 Ir8'
_cell_volume   208.08625724
_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  0.33333300  0.66666700  0.07987878  1.0
  Ho  Ho1  1  0.66666700  0.33333300  0.55879126  1.0
  Ho  Ho2  1  0.66666700  0.33333300  0.92995243  1.0
  Mg  Mg3  1  0.33333300  0.66666700  0.43981978  1.0
  Ir  Ir4  1  0.00000000  0.00000000  0.99703556  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.49754737  1.0
  Ir  Ir6  1  0.83037741  0.66075481  0.25084317  1.0
  Ir  Ir7  1  0.17100158  0.82899842  0.74814844  1.0
  Ir  Ir8  1  0.65799684  0.82899842  0.74814844  1.0
  Ir  Ir9  1  0.33924519  0.16962259  0.25084317  1.0
  Ir  Ir10  1  0.83037741  0.16962259  0.25084317  1.0
  Ir  Ir11  1  0.17100158  0.34200316  0.74814844  1.0

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