Y6Sn(P3Rh5)4

High-Entropy Materials HEA

MP-ID: mp-3293151 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Y6Sn(P3Rh5)4

MP-ID

mp-3293151

Elements

Sites

Density

8.4846

g/cm³

Volume

603.17

Å³

Cell a

13.3901

Cell b

13.3901

Cell c

3.8846

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

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
7.62	11.5962	10.5	(1,0,-1,0)
13.22	6.6951	1.8	(2,-1,-1,0)
20.26	4.3830	3.8	(3,-1,-2,0)
26.53	3.3600	1.6	(2,-1,-1,1)
26.63	3.3475	2.0	(4,-2,-2,0)
27.64	3.2272	3.0	(2,0,-2,1)
27.74	3.2162	8.5	(4,-1,-3,0)
30.76	2.9071	6.6	(3,-1,-2,1)
32.68	2.7400	1.5	(3,0,-3,1)
33.69	2.6604	8.2	(5,-2,-3,0)
35.40	2.5359	3.7	(4,-2,-2,1)
35.40	2.5359	1.9	(2,-4,2,1)
35.47	2.5305	4.8	(5,-1,-4,0)
36.26	2.4773	100.0	(4,-1,-3,1)
38.76	2.3234	6.3	(4,0,-4,1)
40.42	2.2317	3.4	(6,-3,-3,0)
41.12	2.1950	4.7	(5,-2,-3,1)
41.12	2.1950	2.3	(3,-5,2,1)
41.19	2.1915	3.3	(6,-2,-4,0)
41.19	2.1915	5.5	(4,-6,2,0)
42.64	2.1203	2.5	(5,-1,-4,1)
43.45	2.0827	4.8	(6,-1,-5,0)
45.55	1.9913	4.1	(5,0,-5,1)
46.77	1.9423	17.8	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-1.11872

eV/atom

Energy/atom

-20.02583

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0258

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

0.2901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.513

Element Family

4d-TM

Solute Fraction

0.487

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0870

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0377

J/mol·K

Ω Parameter

0.6424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.840%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3720

smaller = more stable mixing

VEC

6.718

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293151

Reference Citation

The crystal structure and related material properties of Y6Sn(P3Rh5)4 were obtained from the Materials Project database (MP-ID: mp-3293151, 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_Y6Sn(P3Rh5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.39012498
_cell_length_b   13.39012360
_cell_length_c   3.88456725
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6Sn(P3Rh5)4
_chemical_formula_sum   'Y6 Sn1 P12 Rh20'
_cell_volume   603.17384122
_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
  Y  Y0  1  0.52821877  0.71653387  0.25371229  1.0
  Y  Y1  1  0.28346613  0.81168491  0.25371229  1.0
  Y  Y2  1  0.18831509  0.47178123  0.25371229  1.0
  Y  Y3  1  0.47178123  0.28346613  0.74628771  1.0
  Y  Y4  1  0.71653387  0.18831509  0.74628771  1.0
  Y  Y5  1  0.81168491  0.52821877  0.74628771  1.0
  Sn  Sn6  1  0.00000000  0.00000000  0.00000000  1.0
  P  P7  1  0.52716797  0.13903473  0.24875303  1.0
  P  P8  1  0.86096527  0.38813324  0.24875303  1.0
  P  P9  1  0.61186676  0.47283203  0.24875303  1.0
  P  P10  1  0.94914544  0.71616508  0.24536631  1.0
  P  P11  1  0.28383492  0.23298137  0.24536631  1.0
  P  P12  1  0.76701863  0.05085456  0.24536631  1.0
  P  P13  1  0.38813324  0.52716797  0.75124697  1.0
  P  P14  1  0.47283203  0.86096527  0.75124697  1.0
  P  P15  1  0.13903473  0.61186676  0.75124697  1.0
  P  P16  1  0.71616508  0.76701863  0.75463369  1.0
  P  P17  1  0.23298137  0.94914544  0.75463369  1.0
  P  P18  1  0.05085456  0.28383492  0.75463369  1.0
  Rh  Rh19  1  0.33333300  0.66666700  0.75152804  1.0
  Rh  Rh20  1  0.91761212  0.25194073  0.24253825  1.0
  Rh  Rh21  1  0.74805927  0.66567039  0.24253825  1.0
  Rh  Rh22  1  0.33432961  0.08238788  0.24253825  1.0
  Rh  Rh23  1  0.44021549  0.02302911  0.74839916  1.0
  Rh  Rh24  1  0.97697089  0.41718737  0.74839916  1.0
  Rh  Rh25  1  0.58281263  0.55978451  0.74839916  1.0
  Rh  Rh26  1  0.66666700  0.33333300  0.24847196  1.0
  Rh  Rh27  1  0.09863592  0.20645105  0.26629242  1.0
  Rh  Rh28  1  0.79354895  0.89218487  0.26629242  1.0
  Rh  Rh29  1  0.10781513  0.90136408  0.26629242  1.0
  Rh  Rh30  1  0.02302911  0.58281263  0.25160084  1.0
  Rh  Rh31  1  0.41718737  0.44021549  0.25160084  1.0
  Rh  Rh32  1  0.55978451  0.97697089  0.25160084  1.0
  Rh  Rh33  1  0.66567039  0.91761212  0.75746175  1.0
  Rh  Rh34  1  0.08238788  0.74805927  0.75746175  1.0
  Rh  Rh35  1  0.25194073  0.33432961  0.75746175  1.0
  Rh  Rh36  1  0.90136408  0.79354895  0.73370758  1.0
  Rh  Rh37  1  0.20645105  0.10781513  0.73370758  1.0
  Rh  Rh38  1  0.89218487  0.09863592  0.73370758  1.0

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