SmAsPt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103143 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmAsPt

MP-ID

mp-1103143

Elements

Sites

Density

11.0530

g/cm³

Volume

252.61

Å³

Cell a

4.3002

Cell b

4.3002

Cell c

15.7744

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 22)

2θ	d (Å)	I	hkl
22.55	3.9436	7.2	(0,0,0,4)
24.56	3.6244	15.7	(1,0,-1,1)
29.39	3.0391	3.5	(1,0,-1,3)
33.08	2.7076	100.0	(1,0,-1,4)
37.36	2.4072	10.1	(1,0,-1,5)
42.02	2.1501	57.3	(2,-1,-1,0)
46.03	1.9718	13.5	(0,0,0,8)
48.21	1.8878	5.8	(2,-1,-1,4)
49.28	1.8492	2.6	(2,0,-2,1)
54.50	1.6838	24.3	(2,0,-2,4)
57.47	1.6036	3.0	(2,0,-2,5)
58.17	1.5859	4.3	(1,0,-1,9)
64.08	1.4532	30.1	(2,-1,-1,8)
66.72	1.4020	2.1	(3,-1,-2,1)
71.12	1.3257	22.0	(3,-1,-2,4)
73.70	1.2854	2.9	(3,-1,-2,5)
74.32	1.2763	2.1	(2,0,-2,9)
76.78	1.2414	9.8	(3,0,-3,0)
76.91	1.2396	7.7	(1,0,-1,12)
81.25	1.1841	1.3	(3,0,-3,4)
83.86	1.1537	2.0	(1,0,-1,13)
89.25	1.0975	2.8	(3,-1,-2,9)

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Energy Properties

Formation Energy/atom

-1.21955

eV/atom

Energy/atom

-6.37283

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.3878

eV/atom

Volume/atom

21.05

Å³

c/a Ratio

3.6683

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.848%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5014

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbhm aaadswke aaaemvgb aaaetwmu aaafcdeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103143

Reference Citation

The crystal structure and related material properties of SmAsPt were obtained from the Materials Project database (MP-ID: mp-1103143, 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_SmAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30017127
_cell_length_b   4.30017127
_cell_length_c   15.77443672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmAsPt
_chemical_formula_sum   'Sm4 As4 Pt4'
_cell_volume   252.61317454
_cell_formula_units_Z   4
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  0.00000000  0.50000000  1.0
  Sm  Sm1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Sm  Sm2  1  -0.00000000  0.00000000  0.25000000  1.0
  Sm  Sm3  1  -0.00000000  0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.88151677  1.0
  As  As5  1  0.66666700  0.33333300  0.11848323  1.0
  As  As6  1  0.66666700  0.33333300  0.38151677  1.0
  As  As7  1  0.33333300  0.66666700  0.61848323  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.36721358  1.0
  Pt  Pt9  1  0.66666700  0.33333300  0.63278642  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.86721358  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.13278642  1.0

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