InSn4(BRh3)2

High-Entropy Materials HEA

MP-ID: mp-3294004 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

InSn4(BRh3)2

MP-ID

mp-3294004

Elements

Sites

Density

9.6492

g/cm³

Volume

211.45

Å³

Cell a

6.6041

Cell b

6.6041

Cell c

5.5982

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
15.49	5.7193	1.1	(1,0,-1,0)
15.83	5.5982	4.7	(0,0,0,1)
22.22	4.0007	1.4	(1,0,-1,1)
27.00	3.3021	13.8	(2,-1,-1,0)
31.28	2.8597	2.4	(2,0,-2,0)
31.45	2.8442	29.9	(2,-1,-1,1)
31.45	2.8442	59.8	(1,1,-2,1)
35.24	2.5466	11.2	(2,-2,0,1)
35.24	2.5466	22.4	(2,0,-2,1)
35.71	2.5142	44.9	(1,0,-1,2)
41.79	2.1617	41.6	(3,-1,-2,0)
41.79	2.1617	44.7	(2,1,-3,0)
42.33	2.1352	100.0	(2,-1,-1,2)
44.95	2.0166	3.5	(3,-1,-2,1)
44.95	2.0166	7.0	(2,1,-3,1)
45.34	2.0003	10.2	(2,0,-2,2)
45.34	2.0003	5.1	(0,2,-2,2)
47.70	1.9064	17.9	(3,0,-3,0)
47.70	1.9064	8.9	(0,3,-3,0)
53.56	1.7109	4.1	(3,-1,-2,2)
53.56	1.7109	8.2	(2,1,-3,2)
56.66	1.6246	17.1	(2,-1,-1,3)
58.16	1.5863	2.9	(4,-1,-3,0)
58.16	1.5863	3.1	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-0.47175

eV/atom

Energy/atom

-22.09278

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0928

eV/atom

Volume/atom

16.27

Å³

c/a Ratio

0.8477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Rh · 0.462

Element Family

4d-TM

Solute Fraction

0.538

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

7.9928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1714

smaller = more stable mixing

VEC

6.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294004

Reference Citation

The crystal structure and related material properties of InSn4(BRh3)2 were obtained from the Materials Project database (MP-ID: mp-3294004, 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_InSn4(BRh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60409393
_cell_length_b   6.60409282
_cell_length_c   5.59822541
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSn4(BRh3)2
_chemical_formula_sum   'In1 Sn4 B2 Rh6'
_cell_volume   211.44984819
_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
  In  In0  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn1  1  0.40693339  0.40268003  0.00000000  1.0
  Sn  Sn2  1  0.59731997  0.00425336  0.00000000  1.0
  Sn  Sn3  1  0.99574664  0.59306661  0.00000000  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.50000000  1.0
  B  B5  1  0.00000000  0.00000000  0.50000000  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh7  1  0.24831968  0.99502636  0.74778008  1.0
  Rh  Rh8  1  0.74670668  0.75168032  0.25221992  1.0
  Rh  Rh9  1  0.00497364  0.25329332  0.25221992  1.0
  Rh  Rh10  1  0.24831968  0.99502636  0.25221992  1.0
  Rh  Rh11  1  0.74670668  0.75168032  0.74778008  1.0
  Rh  Rh12  1  0.00497364  0.25329332  0.74778008  1.0

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