Ho3Si2(SnRh3)3

高熵材料 HEA

MP-ID: mp-1105133 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ho3Si2(SnRh3)3

MP-ID

mp-1105133

Elements

Sites

Density

10.4061

g/cm³

Volume

292.54

Å³

Cell a

9.8189

Cell b

9.8189

Cell c

3.5037

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
18.07	4.9094	2.7	(2,-1,-1,0)
27.76	3.2140	4.2	(3,-1,-2,0)
31.37	2.8519	23.5	(2,-1,-1,1)
33.13	2.7039	4.9	(2,0,-2,1)
36.61	2.4547	19.2	(4,-2,-2,0)
37.99	2.3684	100.0	(3,-1,-2,1)
38.16	2.3584	42.5	(4,-1,-3,0)
40.95	2.2036	29.6	(3,0,-3,1)
42.53	2.1259	3.7	(4,0,-4,0)
42.53	2.1259	1.8	(4,-4,0,0)
45.10	2.0104	4.9	(4,-2,-2,1)
46.55	1.9508	8.5	(5,-2,-3,0)
49.10	1.8556	1.9	(5,-1,-4,0)
52.22	1.7518	15.7	(0,0,0,2)
53.91	1.7007	5.5	(5,0,-5,0)
56.21	1.6365	3.7	(6,-3,-3,0)
57.34	1.6070	2.6	(6,-2,-4,0)
60.16	1.5382	1.1	(3,-1,-2,2)
60.51	1.5300	7.9	(5,0,-5,1)
60.63	1.5273	4.6	(6,-1,-5,0)
62.66	1.4827	3.9	(6,-3,-3,1)
63.71	1.4607	12.5	(6,-2,-4,1)
65.45	1.4260	7.0	(4,-2,-2,2)
65.91	1.4172	2.0	(6,0,-6,0)

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Energy Properties

Formation Energy/atom

-0.88855

eV/atom

Energy/atom

-6.94450

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9445

eV/atom

Volume/atom

17.21

Å³

c/a Ratio

0.3568

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.529

Element Family

4d-TM

Solute Fraction

0.471

Interstitial Fraction

0.118

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9825

J/mol·K

Ω Parameter

123.8598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3841

smaller = more stable mixing

VEC

7.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8661

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnigu aaadrjkn aaadzccg aaaeuelk aaafxfnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105133

Reference Citation

The crystal structure and related material properties of Ho3Si2(SnRh3)3 were obtained from the Materials Project database (MP-ID: mp-1105133, 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_Ho3Si2(SnRh3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81887595
_cell_length_b   9.81887595
_cell_length_c   3.50368300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Si2(SnRh3)3
_chemical_formula_sum   'Ho3 Si2 Sn3 Rh9'
_cell_volume   292.53577579
_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  0.40008200  0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.00000000  0.40008200  0.50000000  1.0
  Ho  Ho2  1  0.59991800  0.59991800  0.50000000  1.0
  Si  Si3  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn5  1  0.76061400  0.00000000  0.50000000  1.0
  Sn  Sn6  1  0.00000000  0.76061400  0.50000000  1.0
  Sn  Sn7  1  0.23938600  0.23938600  0.50000000  1.0
  Rh  Rh8  1  0.81591900  0.51732800  0.00000000  1.0
  Rh  Rh9  1  0.48267200  0.29859200  0.00000000  1.0
  Rh  Rh10  1  0.70140800  0.18408100  0.00000000  1.0
  Rh  Rh11  1  0.29859200  0.48267200  0.00000000  1.0
  Rh  Rh12  1  0.18408100  0.70140800  0.00000000  1.0
  Rh  Rh13  1  0.51732800  0.81591900  0.00000000  1.0
  Rh  Rh14  1  0.16545600  0.00000000  0.00000000  1.0
  Rh  Rh15  1  0.00000000  0.16545600  0.00000000  1.0
  Rh  Rh16  1  0.83454400  0.83454400  0.00000000  1.0

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