Ho7Sn23(IrRu)3

High-Entropy Materials HEA

MP-ID: mp-3294983 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ho7Sn23(IrRu)3

MP-ID

mp-3294983

Elements

Sites

Density

9.5092

g/cm³

Volume

832.03

Å³

Cell a

9.8162

Cell b

9.8162

Cell c

9.9706

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
8.87	9.9706	6.3	(0,0,0,1)
10.41	8.5011	1.0	(1,0,-1,0)
13.69	6.4690	8.4	(1,0,-1,1)
17.79	4.9853	8.7	(0,0,0,2)
18.07	4.9081	2.5	(2,-1,-1,0)
20.90	4.2506	3.1	(2,0,-2,0)
22.74	3.9101	11.1	(2,0,-2,1)
25.47	3.4975	4.6	(2,-1,-1,2)
26.82	3.3235	1.2	(0,0,0,3)
27.58	3.2345	13.0	(2,0,-2,2)
28.84	3.0954	1.5	(1,0,-1,3)
29.20	3.0582	2.6	(2,1,-3,1)
29.20	3.0582	5.2	(3,-1,-2,1)
32.54	2.7520	17.3	(2,-1,-1,3)
32.86	2.7258	100.0	(3,0,-3,1)
33.17	2.7008	61.7	(3,-1,-2,2)
34.25	2.6182	42.6	(2,0,-2,3)
34.25	2.6182	21.3	(2,-2,0,3)
36.03	2.4927	14.8	(0,0,0,4)
36.47	2.4635	17.3	(3,0,-3,2)
36.47	2.4635	34.6	(3,-3,0,2)
36.62	2.4541	16.7	(2,2,-4,0)
36.62	2.4541	33.3	(4,-2,-2,0)
37.60	2.3920	24.5	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.53344

eV/atom

Energy/atom

-29.21909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2191

eV/atom

Volume/atom

23.11

Å³

c/a Ratio

1.0157

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

Sn · 0.639

Element Family

PostTransition-Noble

Solute Fraction

0.361

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0188

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4704

J/mol·K

Ω Parameter

2.6784

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3207

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7349

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294983

Reference Citation

The crystal structure and related material properties of Ho7Sn23(IrRu)3 were obtained from the Materials Project database (MP-ID: mp-3294983, 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_Ho7Sn23(IrRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81622219
_cell_length_b   9.81622197
_cell_length_c   9.97060392
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho7Sn23(IrRu)3
_chemical_formula_sum   'Ho7 Sn23 Ir3 Ru3'
_cell_volume   832.03361438
_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  0.00000000  0.00000000  0.99782883  1.0
  Ho  Ho1  1  0.51762077  0.48237923  0.69729016  1.0
  Ho  Ho2  1  0.51762077  0.03524055  0.69729016  1.0
  Ho  Ho3  1  0.96475945  0.48237923  0.69729016  1.0
  Ho  Ho4  1  0.03371213  0.51685656  0.30454403  1.0
  Ho  Ho5  1  0.48314344  0.96628787  0.30454403  1.0
  Ho  Ho6  1  0.48314344  0.51685656  0.30454403  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.17744435  1.0
  Sn  Sn8  1  0.66666700  0.33333300  0.87505851  1.0
  Sn  Sn9  1  0.33333300  0.66666700  0.12674371  1.0
  Sn  Sn10  1  0.35216532  0.34986816  0.00172611  1.0
  Sn  Sn11  1  0.99770384  0.64783468  0.00172611  1.0
  Sn  Sn12  1  0.65013184  0.00229616  0.00172611  1.0
  Sn  Sn13  1  0.65013184  0.64783468  0.00172611  1.0
  Sn  Sn14  1  0.33333300  0.66666700  0.82708924  1.0
  Sn  Sn15  1  0.44805707  0.22402804  0.45807909  1.0
  Sn  Sn16  1  0.22391137  0.77608863  0.54130935  1.0
  Sn  Sn17  1  0.22391137  0.44782074  0.54130935  1.0
  Sn  Sn18  1  0.55217926  0.77608863  0.54130935  1.0
  Sn  Sn19  1  0.11597582  0.88402418  0.27926349  1.0
  Sn  Sn20  1  0.77597196  0.55194293  0.45807909  1.0
  Sn  Sn21  1  0.77597196  0.22402804  0.45807909  1.0
  Sn  Sn22  1  0.35216532  0.00229616  0.00172611  1.0
  Sn  Sn23  1  0.11597582  0.23195064  0.27926349  1.0
  Sn  Sn24  1  0.76804936  0.88402418  0.27926349  1.0
  Sn  Sn25  1  0.23490087  0.11745043  0.71193524  1.0
  Sn  Sn26  1  0.88254957  0.76509913  0.71193524  1.0
  Sn  Sn27  1  0.88254957  0.11745043  0.71193524  1.0
  Sn  Sn28  1  0.00000000  0.00000000  0.50132358  1.0
  Sn  Sn29  1  0.99770384  0.34986816  0.00172611  1.0
  Ir  Ir30  1  0.16925740  0.83074260  0.80109734  1.0
  Ir  Ir31  1  0.16925740  0.33851380  0.80109734  1.0
  Ir  Ir32  1  0.66148620  0.83074260  0.80109734  1.0
  Ru  Ru33  1  0.33753770  0.16876985  0.20119935  1.0
  Ru  Ru34  1  0.83123015  0.66246230  0.20119935  1.0
  Ru  Ru35  1  0.83123015  0.16876985  0.20119935  1.0

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