Y7Sn23Rh6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293282 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Y7Sn23Rh6

MP-ID

mp-3293282

Elements

Sites

Density

7.8702

g/cm³

Volume

837.65

Å³

Cell a

9.8465

Cell b

9.8465

Cell c

9.9763

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
8.86	9.9763	2.4	(0,0,0,1)
10.37	8.5274	1.2	(1,0,-1,0)
13.66	6.4821	7.8	(1,0,-1,1)
20.63	4.3056	3.4	(1,0,-1,2)
20.83	4.2637	1.9	(2,0,-2,0)
22.68	3.9206	2.0	(2,0,-2,1)
27.52	3.2410	9.0	(2,0,-2,2)
28.82	3.0982	1.8	(1,0,-1,3)
29.12	3.0670	14.9	(3,-1,-2,1)
32.49	2.7557	19.3	(2,-1,-1,3)
32.76	2.7337	100.0	(3,0,-3,1)
33.09	2.7071	17.8	(2,-3,1,2)
33.09	2.7071	35.6	(3,-1,-2,2)
34.20	2.6222	39.6	(2,0,-2,3)
36.01	2.4941	12.5	(0,0,0,4)
36.38	2.4696	30.0	(3,-3,0,2)
36.38	2.4696	15.0	(3,0,-3,2)
36.50	2.4616	9.8	(2,-4,2,0)
36.50	2.4616	19.6	(4,-2,-2,0)
37.57	2.3938	26.1	(1,0,-1,4)
38.05	2.3651	5.0	(4,-1,-3,0)
38.91	2.3144	11.7	(3,-1,-2,3)
39.14	2.3013	1.0	(1,-4,3,1)
39.14	2.3013	5.1	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.61393

eV/atom

Energy/atom

-24.39657

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3966

eV/atom

Volume/atom

23.27

Å³

c/a Ratio

1.0132

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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

0.9033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5099

J/mol·K

Ω Parameter

0.4429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3396

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8222

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293282

Reference Citation

The crystal structure and related material properties of Y7Sn23Rh6 were obtained from the Materials Project database (MP-ID: mp-3293282, 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_Y7Sn23Rh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84653206
_cell_length_b   9.84653366
_cell_length_c   9.97625558
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y7Sn23Rh6
_chemical_formula_sum   'Y7 Sn23 Rh6'
_cell_volume   837.65434815
_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  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.04189660  0.52094880  0.30831132  1.0
  Y  Y2  1  0.47905120  0.95810340  0.30831132  1.0
  Y  Y3  1  0.47905120  0.52094880  0.30831132  1.0
  Y  Y4  1  0.95810340  0.47905120  0.69168868  1.0
  Y  Y5  1  0.52094880  0.04189660  0.69168868  1.0
  Y  Y6  1  0.52094880  0.47905120  0.69168868  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn8  1  0.11784107  0.88215893  0.28151535  1.0
  Sn  Sn9  1  0.76431686  0.88215893  0.28151535  1.0
  Sn  Sn10  1  0.11784107  0.23568314  0.28151535  1.0
  Sn  Sn11  1  0.88215893  0.11784107  0.71848465  1.0
  Sn  Sn12  1  0.23568314  0.11784107  0.71848465  1.0
  Sn  Sn13  1  0.88215893  0.76431686  0.71848465  1.0
  Sn  Sn14  1  0.35188436  0.00000000  0.00000000  1.0
  Sn  Sn15  1  0.64811564  0.64811564  0.00000000  1.0
  Sn  Sn16  1  1.00000000  0.35188436  0.00000000  1.0
  Sn  Sn17  1  0.35188436  0.35188436  0.00000000  1.0
  Sn  Sn18  1  0.00000000  0.64811564  0.00000000  1.0
  Sn  Sn19  1  0.64811564  1.00000000  0.00000000  1.0
  Sn  Sn20  1  0.77852477  0.55704953  0.45609246  1.0
  Sn  Sn21  1  0.77852477  0.22147523  0.45609246  1.0
  Sn  Sn22  1  0.44295047  0.22147523  0.45609246  1.0
  Sn  Sn23  1  0.22147523  0.44295047  0.54390754  1.0
  Sn  Sn24  1  0.22147523  0.77852477  0.54390754  1.0
  Sn  Sn25  1  0.55704953  0.77852477  0.54390754  1.0
  Sn  Sn26  1  0.66666700  0.33333300  0.17633022  1.0
  Sn  Sn27  1  0.33333300  0.66666700  0.82366978  1.0
  Sn  Sn28  1  0.66666700  0.33333300  0.88326871  1.0
  Sn  Sn29  1  0.33333300  0.66666700  0.11673129  1.0
  Rh  Rh30  1  0.16883186  0.83116814  0.80103391  1.0
  Rh  Rh31  1  0.66233627  0.83116814  0.80103391  1.0
  Rh  Rh32  1  0.16883186  0.33766373  0.80103391  1.0
  Rh  Rh33  1  0.83116814  0.16883186  0.19896609  1.0
  Rh  Rh34  1  0.33766373  0.16883186  0.19896609  1.0
  Rh  Rh35  1  0.83116814  0.66233627  0.19896609  1.0

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