Sm6HfP12Rh17

高熵材料 HEA

MP-ID: mp-3295171 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Sm6HfP12Rh17

MP-ID

mp-3295171

Elements

Sites

Density

9.3822

g/cm³

Volume

566.67

Å³

Cell a

3.9507

Cell b

11.1838

Cell c

12.8252

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
6.89	12.8252	3.4	(0,0,1)
10.50	8.4291	1.9	(0,1,1)
23.56	3.7756	1.9	(1,0,1)
24.89	3.5773	2.2	(1,1,1)
26.50	3.3636	3.2	(1,0,2)
27.68	3.2229	13.9	(0,3,2)
27.82	3.2063	7.0	(0,0,4)
28.53	3.1292	4.1	(1,2,1)
30.82	2.9015	2.0	(1,0,3)
31.03	2.8823	2.1	(1,2,2)
31.85	2.8097	2.9	(0,3,3)
31.86	2.8085	1.1	(1,1,3)
32.01	2.7960	1.9	(0,4,0)
32.78	2.7318	1.8	(0,4,1)
33.79	2.6528	2.4	(1,3,1)
34.84	2.5754	3.3	(1,2,3)
34.98	2.5650	2.1	(0,0,5)
35.01	2.5629	3.4	(0,4,2)
35.92	2.5001	2.6	(0,1,5)
35.96	2.4973	100.0	(1,3,2)
36.08	2.4896	39.3	(1,0,4)
36.98	2.4309	5.5	(0,3,4)
36.99	2.4301	10.4	(1,1,4)
38.47	2.3400	3.3	(0,4,3)

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Energy Properties

Formation Energy/atom

-1.21564

eV/atom

Energy/atom

-21.82369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8237

eV/atom

Volume/atom

15.74

Å³

c/a Ratio

3.2463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5243

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.472

Element Family

4d-TM

Solute Fraction

0.528

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3007

J/mol·K

Ω Parameter

2.3306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4196

smaller = more stable mixing

VEC

7.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295171

Reference Citation

The crystal structure and related material properties of Sm6HfP12Rh17 were obtained from the Materials Project database (MP-ID: mp-3295171, 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_Sm6HfP12Rh17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95071618
_cell_length_b   11.18381657
_cell_length_c   12.82521937
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6HfP12Rh17
_chemical_formula_sum   'Sm6 Hf1 P12 Rh17'
_cell_volume   566.67058420
_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
  Sm  Sm0  1  0.00000000  0.50000000  0.52184220  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.47794030  1.0
  Sm  Sm2  1  0.50000000  0.81827066  0.20640565  1.0
  Sm  Sm3  1  0.50000000  0.18172934  0.20640565  1.0
  Sm  Sm4  1  0.00000000  0.68121403  0.79686379  1.0
  Sm  Sm5  1  0.00000000  0.31878597  0.79686379  1.0
  Hf  Hf6  1  0.50000000  0.50000000  0.15524619  1.0
  P  P7  1  0.50000000  0.50000000  0.87773196  1.0
  P  P8  1  0.00000000  0.00000000  0.11795388  1.0
  P  P9  1  0.50000000  0.50000000  0.35654984  1.0
  P  P10  1  0.00000000  0.00000000  0.65182791  1.0
  P  P11  1  0.50000000  0.31275548  0.61865278  1.0
  P  P12  1  0.50000000  0.68724452  0.61865278  1.0
  P  P13  1  0.00000000  0.18764408  0.38460155  1.0
  P  P14  1  0.00000000  0.81235592  0.38460155  1.0
  P  P15  1  0.50000000  0.84936917  0.88925910  1.0
  P  P16  1  0.50000000  0.15063083  0.88925910  1.0
  P  P17  1  0.00000000  0.65903889  0.10698451  1.0
  P  P18  1  0.00000000  0.34096111  0.10698451  1.0
  Rh  Rh19  1  0.00000000  0.00000000  0.83101602  1.0
  Rh  Rh20  1  0.50000000  0.50000000  0.69975047  1.0
  Rh  Rh21  1  0.00000000  0.00000000  0.29754905  1.0
  Rh  Rh22  1  0.00000000  0.50000000  0.98775897  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01546115  1.0
  Rh  Rh24  1  0.50000000  0.33063415  0.98791249  1.0
  Rh  Rh25  1  0.50000000  0.66936585  0.98791249  1.0
  Rh  Rh26  1  0.00000000  0.16513768  0.00747115  1.0
  Rh  Rh27  1  0.00000000  0.83486232  0.00747115  1.0
  Rh  Rh28  1  0.50000000  0.28955053  0.43408067  1.0
  Rh  Rh29  1  0.50000000  0.71044947  0.43408067  1.0
  Rh  Rh30  1  0.00000000  0.20136303  0.57064077  1.0
  Rh  Rh31  1  0.00000000  0.79863697  0.57064077  1.0
  Rh  Rh32  1  0.50000000  0.87496886  0.71002200  1.0
  Rh  Rh33  1  0.50000000  0.12503114  0.71002200  1.0
  Rh  Rh34  1  0.00000000  0.62581835  0.29179107  1.0
  Rh  Rh35  1  0.00000000  0.37418165  0.29179107  1.0

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