LaY6Sn23Rh6

高熵材料 HEA

MP-ID: mp-3295286 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LaY6Sn23Rh6

MP-ID

mp-3295286

Elements

Sites

Density

7.9124

g/cm³

Volume

843.68

Å³

Cell a

9.8505

Cell b

9.8505

Cell c

10.0400

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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
8.81	10.0400	3.5	(0,0,0,1)
10.37	8.5307	2.2	(1,0,-1,0)
13.62	6.5010	7.0	(1,0,-1,1)
20.53	4.3265	1.7	(1,0,-1,2)
22.65	3.9258	1.0	(2,-2,0,1)
27.44	3.2505	7.4	(2,-2,0,2)
27.44	3.2505	3.7	(2,0,-2,2)
28.65	3.1155	3.3	(1,0,-1,3)
29.09	3.0699	3.5	(2,-3,1,1)
29.09	3.0699	7.0	(3,-1,-2,1)
31.46	2.8436	1.0	(3,-3,0,0)
32.34	2.7681	17.9	(2,-1,-1,3)
32.73	2.7360	100.0	(3,0,-3,1)
33.02	2.7129	18.6	(2,-3,1,2)
33.02	2.7129	37.1	(3,-1,-2,2)
34.05	2.6330	39.0	(2,0,-2,3)
35.77	2.5100	11.7	(0,0,0,4)
36.31	2.4742	31.0	(3,-3,0,2)
36.31	2.4742	15.5	(3,0,-3,2)
36.49	2.4626	9.9	(2,-4,2,0)
36.49	2.4626	19.8	(4,-2,-2,0)
37.34	2.4079	26.0	(1,0,-1,4)
38.03	2.3660	1.3	(3,-4,1,0)
38.03	2.3660	2.6	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.62574

eV/atom

Energy/atom

-24.67035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6704

eV/atom

Volume/atom

23.44

Å³

c/a Ratio

1.0192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Sn · 0.639

Element Family

PostTransition-Noble

Solute Fraction

0.361

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9830

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1729

J/mol·K

Ω Parameter

0.4736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3465

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295286

Reference Citation

The crystal structure and related material properties of LaY6Sn23Rh6 were obtained from the Materials Project database (MP-ID: mp-3295286, 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_LaY6Sn23Rh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85045262
_cell_length_b   9.85045403
_cell_length_c   10.04002476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY6Sn23Rh6
_chemical_formula_sum   'La1 Y6 Sn23 Rh6'
_cell_volume   843.68014336
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.04141337  0.52070669  0.30692420  1.0
  Y  Y2  1  0.47929331  0.95858663  0.30692420  1.0
  Y  Y3  1  0.47929331  0.52070669  0.30692420  1.0
  Y  Y4  1  0.95858663  0.47929331  0.69307580  1.0
  Y  Y5  1  0.52070669  0.04141337  0.69307580  1.0
  Y  Y6  1  0.52070669  0.47929331  0.69307580  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn8  1  0.11916821  0.88083179  0.28547402  1.0
  Sn  Sn9  1  0.76166259  0.88083179  0.28547402  1.0
  Sn  Sn10  1  0.11916821  0.23833741  0.28547402  1.0
  Sn  Sn11  1  0.88083179  0.11916821  0.71452598  1.0
  Sn  Sn12  1  0.23833741  0.11916821  0.71452598  1.0
  Sn  Sn13  1  0.88083179  0.76166259  0.71452598  1.0
  Sn  Sn14  1  0.35272430  0.00000000  0.00000000  1.0
  Sn  Sn15  1  0.64727570  0.64727570  0.00000000  1.0
  Sn  Sn16  1  0.00000000  0.35272430  0.00000000  1.0
  Sn  Sn17  1  0.35272430  0.35272430  0.00000000  1.0
  Sn  Sn18  1  1.00000000  0.64727570  0.00000000  1.0
  Sn  Sn19  1  0.64727570  1.00000000  0.00000000  1.0
  Sn  Sn20  1  0.77632069  0.55264137  0.45398379  1.0
  Sn  Sn21  1  0.77632069  0.22367931  0.45398379  1.0
  Sn  Sn22  1  0.44735863  0.22367931  0.45398379  1.0
  Sn  Sn23  1  0.22367931  0.44735863  0.54601621  1.0
  Sn  Sn24  1  0.22367931  0.77632069  0.54601621  1.0
  Sn  Sn25  1  0.55264137  0.77632069  0.54601621  1.0
  Sn  Sn26  1  0.66666700  0.33333300  0.17581577  1.0
  Sn  Sn27  1  0.33333300  0.66666700  0.82418423  1.0
  Sn  Sn28  1  0.66666700  0.33333300  0.88058373  1.0
  Sn  Sn29  1  0.33333300  0.66666700  0.11941627  1.0
  Rh  Rh30  1  0.16878431  0.83121569  0.80133595  1.0
  Rh  Rh31  1  0.66243037  0.83121569  0.80133595  1.0
  Rh  Rh32  1  0.16878431  0.33756963  0.80133595  1.0
  Rh  Rh33  1  0.83121569  0.16878431  0.19866405  1.0
  Rh  Rh34  1  0.33756963  0.16878431  0.19866405  1.0
  Rh  Rh35  1  0.83121569  0.66243037  0.19866405  1.0

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