HoThIr7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294056 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

HoThIr7

MP-ID

mp-3294056

Elements

Sites

Density

18.1591

g/cm³

Volume

318.68

Å³

Cell a

5.2997

Cell b

5.2998

Cell c

13.4539

α Angle

78.64

β Angle

78.64

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
6.75	13.1013	6.9	(0,0,1)
13.52	6.5507	1.2	(0,0,2)
19.47	4.5587	7.4	(0,1,0)
19.47	4.5587	14.7	(1,1,1)
20.34	4.3671	1.1	(0,0,3)
21.37	4.1584	2.4	(1,0,-1)
26.58	3.3539	2.0	(1,0,3)
27.23	3.2753	3.8	(0,0,4)
29.93	2.9854	15.7	(0,1,-3)
29.93	2.9854	7.8	(1,0,-3)
31.74	2.8194	26.8	(1,0,4)
33.83	2.6499	30.7	(1,2,1)
33.83	2.6499	15.4	(2,1,1)
34.22	2.6203	1.2	(0,0,5)
37.56	2.3949	5.8	(1,1,-4)
39.33	2.2910	17.6	(0,2,1)
39.33	2.2910	17.6	(2,2,1)
39.33	2.2910	17.6	(2,0,1)
39.54	2.2794	6.6	(0,2,0)
39.54	2.2794	13.2	(2,2,2)
39.79	2.2654	100.0	(1,2,-2)
39.79	2.2654	100.0	(1,-1,-3)
40.36	2.2347	3.8	(2,2,0)
40.36	2.2347	1.9	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.66184

eV/atom

Energy/atom

-53.20318

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.2032

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

2.5386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.778

Element Family

5d-TM

Solute Fraction

0.222

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6837

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6846

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3891

smaller = more stable mixing

VEC

8.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6224

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.778

Related Tasks

Related computation task IDs (1)

aaahfkwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294056

Reference Citation

The crystal structure and related material properties of HoThIr7 were obtained from the Materials Project database (MP-ID: mp-3294056, 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_HoThIr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29974490
_cell_length_b   5.29974687
_cell_length_c   13.45386201
_cell_angle_alpha   78.64075977
_cell_angle_beta   78.64075486
_cell_angle_gamma   60.00000317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoThIr7
_chemical_formula_sum   'Ho2 Th2 Ir14'
_cell_volume   318.68015207
_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
  Ho  Ho0  1  0.85175612  0.85175612  0.44473165  1.0
  Ho  Ho1  1  0.14824388  0.14824388  0.55526835  1.0
  Th  Th2  1  0.94882031  0.94882031  0.15353607  1.0
  Th  Th3  1  0.05117969  0.05117969  0.84646393  1.0
  Ir  Ir4  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir5  1  0.72269811  0.72269811  0.83190667  1.0
  Ir  Ir6  1  0.27730189  0.27730189  0.16809333  1.0
  Ir  Ir7  1  0.61042831  0.61042831  0.16871707  1.0
  Ir  Ir8  1  0.38957169  0.38957169  0.83128293  1.0
  Ir  Ir9  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir10  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir12  1  0.38831891  0.38831891  0.33323945  1.0
  Ir  Ir13  1  0.89012273  0.38831891  0.33323945  1.0
  Ir  Ir14  1  0.38831891  0.89012273  0.33323945  1.0
  Ir  Ir15  1  0.61168109  0.61168109  0.66676055  1.0
  Ir  Ir16  1  0.10987727  0.61168109  0.66676055  1.0
  Ir  Ir17  1  0.61168109  0.10987727  0.66676055  1.0

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