HoTh6Ir2Os

High-Entropy Materials HEA

MP-ID: mp-3296468 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

HoTh6Ir2Os

MP-ID

mp-3296468

Elements

Sites

Density

12.9119

g/cm³

Volume

548.33

Å³

Cell a

9.9722

Cell b

9.9863

Cell c

6.3654

α Angle

90.18

β Angle

89.85

γ Angle

120.11

Space Group

Point Group

Crystal System

Triclinic

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
10.23	8.6472	1.4	(1,-1,0)
10.25	8.6261	1.7	(1,0,0)
13.91	6.3653	1.5	(0,0,1)
17.27	5.1342	9.2	(1,-1,1)
17.29	5.1293	2.5	(0,1,-1)
17.30	5.1248	8.5	(1,0,1)
17.32	5.1194	16.1	(0,1,1)
17.32	5.1188	9.2	(1,0,-1)
17.33	5.1183	7.9	(1,-1,-1)
17.76	4.9931	10.5	(1,-2,0)
17.79	4.9860	4.3	(2,-1,0)
17.81	4.9809	9.8	(1,1,0)
20.54	4.3236	5.9	(2,-2,0)
20.56	4.3192	8.5	(0,2,0)
20.59	4.3131	6.0	(2,0,0)
24.94	3.5707	2.4	(0,2,1)
27.28	3.2692	6.6	(2,-3,0)
27.29	3.2678	6.8	(1,-3,0)
27.31	3.2659	10.3	(3,-2,0)
27.34	3.2625	9.5	(3,-1,0)
27.34	3.2621	7.1	(1,2,0)
27.36	3.2601	6.6	(2,1,0)
28.04	3.1827	25.6	(0,0,2)
29.88	2.9899	51.1	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.62576

eV/atom

Energy/atom

-63.76944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-63.7694

eV/atom

Volume/atom

27.42

Å³

c/a Ratio

0.6383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0143

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.600

Element Family

Actinide

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.060%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296468

Reference Citation

The crystal structure and related material properties of HoTh6Ir2Os were obtained from the Materials Project database (MP-ID: mp-3296468, 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_HoTh6Ir2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97215391
_cell_length_b   9.98629815
_cell_length_c   6.36534549
_cell_angle_alpha   90.17505565
_cell_angle_beta   89.85084685
_cell_angle_gamma   120.11489572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTh6Ir2Os
_chemical_formula_sum   'Ho2 Th12 Ir4 Os2'
_cell_volume   548.32718388
_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  0.46129390  0.53895023  0.29904651  1.0
  Ho  Ho1  1  0.07787830  0.53792961  0.30058903  1.0
  Th  Th2  1  0.91978656  0.45963733  0.80550366  1.0
  Th  Th3  1  0.25485089  0.12987848  0.50295468  1.0
  Th  Th4  1  0.54167136  0.08203664  0.79417924  1.0
  Th  Th5  1  0.74724243  0.87336267  0.00618815  1.0
  Th  Th6  1  0.66624478  0.33179638  0.28843809  1.0
  Th  Th7  1  0.12574233  0.86975612  0.00541396  1.0
  Th  Th8  1  0.46019752  0.91687234  0.29268643  1.0
  Th  Th9  1  0.54053759  0.46142571  0.80273528  1.0
  Th  Th10  1  0.87504851  0.13040420  0.50309916  1.0
  Th  Th11  1  0.12618563  0.25717135  0.00651304  1.0
  Th  Th12  1  0.87148709  0.74249663  0.50225984  1.0
  Th  Th13  1  0.33360596  0.66659884  0.77843083  1.0
  Ir  Ir14  1  0.62580782  0.81367146  0.54741185  1.0
  Ir  Ir15  1  0.37247081  0.18763227  0.05120220  1.0
  Ir  Ir16  1  0.18798545  0.37419948  0.55040460  1.0
  Ir  Ir17  1  0.18907264  0.81469631  0.54661007  1.0
  Os  Os18  1  0.81156298  0.62573394  0.05022913  1.0
  Os  Os19  1  0.81132645  0.18575303  0.05010525  1.0

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