PrSm2Ga4Pt7

高熵材料 HEA

MP-ID: mp-3295464 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

PrSm2Ga4Pt7

MP-ID

mp-3295464

Elements

Sites

Density

13.3068

g/cm³

Volume

260.32

Å³

Cell a

4.2212

Cell b

8.3366

Cell c

8.3681

α Angle

68.17

β Angle

75.39

γ Angle

75.33

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
11.57	7.6467	15.8	(0,0,1)
11.62	7.6159	11.3	(0,1,0)
13.44	6.5877	7.4	(0,1,1)
18.96	4.6807	15.5	(0,1,-1)
22.32	3.9825	8.6	(0,1,2)
23.11	3.8481	2.8	(1,1,0)
23.36	3.8080	12.4	(0,2,0)
26.81	3.3253	5.2	(1,0,-1)
26.81	3.3253	5.2	(1,1,2)
26.85	3.3202	33.9	(1,2,1)
29.31	3.0476	26.7	(1,2,0)
29.35	3.0434	14.7	(1,-1,-1)
29.39	3.0394	3.6	(0,1,-2)
29.44	3.0336	6.5	(0,2,-1)
33.33	2.6883	22.9	(0,3,1)
35.12	2.5549	92.8	(1,0,-2)
35.12	2.5549	92.8	(1,1,3)
35.21	2.5489	16.3	(0,0,3)
35.22	2.5480	51.9	(1,3,1)
35.22	2.5480	51.9	(1,-2,0)
35.35	2.5393	6.3	(0,2,3)
35.36	2.5386	17.5	(0,3,0)
35.43	2.5337	2.7	(0,3,2)
35.78	2.5093	33.9	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.07185

eV/atom

Energy/atom

-36.43292

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4329

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.9824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.0909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4393

smaller = more stable mixing

VEC

6.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295464

Reference Citation

The crystal structure and related material properties of PrSm2Ga4Pt7 were obtained from the Materials Project database (MP-ID: mp-3295464, 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_PrSm2Ga4Pt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22116852
_cell_length_b   8.33663457
_cell_length_c   8.36813749
_cell_angle_alpha   68.16761382
_cell_angle_beta   75.39127986
_cell_angle_gamma   75.33483378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSm2Ga4Pt7
_chemical_formula_sum   'Pr1 Sm2 Ga4 Pt7'
_cell_volume   260.32237635
_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
  Pr  Pr0  1  0.50000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.82691078  0.68395289  0.66222255  1.0
  Sm  Sm2  1  0.17308922  0.31604711  0.33777745  1.0
  Ga  Ga3  1  0.62731918  0.59670822  0.14865342  1.0
  Ga  Ga4  1  0.37268082  0.40329178  0.85134658  1.0
  Ga  Ga5  1  0.82009191  0.03733711  0.32247807  1.0
  Ga  Ga6  1  0.17990809  0.96266289  0.67752193  1.0
  Pt  Pt7  1  0.80734814  0.31996481  0.06533791  1.0
  Pt  Pt8  1  0.19265186  0.68003519  0.93466309  1.0
  Pt  Pt9  1  0.01021814  0.71473979  0.26482393  1.0
  Pt  Pt10  1  0.98978186  0.28526021  0.73517607  1.0
  Pt  Pt11  1  0.62894102  0.13694987  0.60516709  1.0
  Pt  Pt12  1  0.37105898  0.86305013  0.39483291  1.0
  Pt  Pt13  1  0.50000000  0.50000000  0.50000000  1.0

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