La3Sm(Si5Pt3)2

高熵材料 HEA

MP-ID: mp-3296343 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La3Sm(Si5Pt3)2

MP-ID

mp-3296343

Elements

Sites

Density

9.3678

g/cm³

Volume

357.79

Å³

Cell a

8.2834

Cell b

8.2809

Cell c

8.2809

α Angle

136.71

β Angle

105.53

γ Angle

90.24

Space Group

Point Group

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
15.16	5.8439	8.0	(1,1,-1)
17.70	5.0115	1.8	(1,-1,1)
23.38	3.8049	7.3	(2,0,0)
23.39	3.8036	6.6	(0,2,-2)
24.20	3.6779	19.5	(2,-1,0)
24.20	3.6773	18.9	(1,-2,1)
24.51	3.6317	33.6	(2,1,-1)
24.52	3.6308	34.4	(1,2,-2)
27.77	3.2126	17.0	(2,-1,1)
27.77	3.2120	16.1	(1,-2,2)
29.24	3.0542	28.9	(1,-1,-1)
30.60	2.9220	24.7	(2,2,-2)
31.56	2.8344	16.0	(2,-1,-1)
31.56	2.8344	16.0	(0,1,1)
31.57	2.8343	29.8	(1,0,-2)
32.59	2.7476	3.4	(3,0,-1)
32.60	2.7468	1.7	(0,3,-2)
32.60	2.7468	1.7	(1,2,-3)
33.09	2.7068	10.3	(2,0,-2)
34.22	2.6204	74.6	(3,-1,0)
34.23	2.6198	74.3	(1,-3,2)
34.39	2.6080	48.2	(2,-2,0)
35.56	2.5246	21.1	(3,1,-1)
35.57	2.5238	21.8	(1,3,-3)

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Energy Properties

Formation Energy/atom

-1.06773

eV/atom

Energy/atom

-26.84930

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8493

eV/atom

Volume/atom

17.89

Å³

c/a Ratio

0.9997

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

0.5181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4052

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.192

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296343

Reference Citation

The crystal structure and related material properties of La3Sm(Si5Pt3)2 were obtained from the Materials Project database (MP-ID: mp-3296343, 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_La3Sm(Si5Pt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28340623
_cell_length_b   8.28091739
_cell_length_c   8.28091727
_cell_angle_alpha   136.71361830
_cell_angle_beta   105.52944928
_cell_angle_gamma   90.24344696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Sm(Si5Pt3)2
_chemical_formula_sum   'La3 Sm1 Si10 Pt6'
_cell_volume   357.78862418
_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  0.63731260  0.37141304  0.26589957  1.0
  La  La1  1  0.36249339  0.62878426  0.73370913  1.0
  La  La2  1  0.10428908  0.87110685  0.23318222  1.0
  Sm  Sm3  1  0.89694861  0.12846616  0.76848344  1.0
  Si  Si4  1  0.26836085  0.51973925  0.25025643  1.0
  Si  Si5  1  0.73040078  0.47879914  0.74908198  1.0
  Si  Si6  1  0.73040078  0.98131881  0.25160165  1.0
  Si  Si7  1  0.26836085  0.01810442  0.74862160  1.0
  Si  Si8  1  0.46794668  0.11435896  0.35358772  1.0
  Si  Si9  1  0.53452209  0.88802129  0.64650180  1.0
  Si  Si10  1  0.76068088  0.61466354  0.14601834  1.0
  Si  Si11  1  0.23874692  0.38431012  0.85443680  1.0
  Si  Si12  1  0.99962548  0.25066615  0.24980943  1.0
  Si  Si13  1  0.99962548  0.74981705  0.74895932  1.0
  Pt  Pt14  1  0.24443475  0.13510771  0.10932604  1.0
  Pt  Pt15  1  0.75499862  0.86563575  0.88936287  1.0
  Pt  Pt16  1  0.02290653  0.63498065  0.38792588  1.0
  Pt  Pt17  1  0.97488856  0.36316860  0.61171996  1.0
  Pt  Pt18  1  0.50152753  0.25111027  0.75109956  1.0
  Pt  Pt19  1  0.50152753  0.75042797  0.25041627  1.0

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