La3Tm(Si5Pt3)2

高熵材料 HEA

MP-ID: mp-3294216 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La3Tm(Si5Pt3)2

MP-ID

mp-3294216

Elements

Sites

Density

9.5388

g/cm³

Volume

354.61

Å³

Cell a

8.2533

Cell b

8.2528

Cell c

8.2528

α Angle

136.68

β Angle

105.21

γ Angle

90.58

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
11.66	7.5877	1.6	(0,1,-1)
15.26	5.8062	7.8	(1,1,-1)
17.70	5.0120	1.1	(1,-1,1)
23.45	3.7941	6.2	(2,0,0)
23.45	3.7938	7.8	(0,2,-2)
24.24	3.6721	18.1	(1,0,1)
24.24	3.6720	19.2	(0,1,-2)
24.65	3.6110	34.5	(2,1,-1)
24.66	3.6108	33.3	(1,2,-2)
27.78	3.2111	16.5	(2,-1,1)
27.78	3.2110	18.4	(1,-2,2)
29.32	3.0464	29.9	(1,-1,-1)
30.80	2.9031	25.1	(2,2,-2)
31.65	2.8271	28.3	(0,1,1)
31.65	2.8271	33.4	(1,0,-2)
32.72	2.7371	1.7	(2,1,0)
32.72	2.7371	1.7	(3,0,-1)
32.72	2.7369	2.8	(0,3,-2)
33.21	2.6976	10.4	(0,2,0)
34.28	2.6157	36.7	(2,0,1)
34.28	2.6157	36.7	(3,-1,0)
34.29	2.6155	75.7	(0,2,-3)
34.45	2.6032	50.4	(0,0,2)
35.74	2.5122	23.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.04687

eV/atom

Energy/atom

-27.09783

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.0978

eV/atom

Volume/atom

17.73

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.5253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3987

smaller = more stable mixing

VEC

6.100

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)

aaahflcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294216

Reference Citation

The crystal structure and related material properties of La3Tm(Si5Pt3)2 were obtained from the Materials Project database (MP-ID: mp-3294216, 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_La3Tm(Si5Pt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25330470
_cell_length_b   8.25276138
_cell_length_c   8.25276132
_cell_angle_alpha   136.67509327
_cell_angle_beta   105.21275952
_cell_angle_gamma   90.57889059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Tm(Si5Pt3)2
_chemical_formula_sum   'La3 Tm1 Si10 Pt6'
_cell_volume   354.60850647
_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  0.13876768  0.37117974  0.76758794  1.0
  La  La1  1  0.39529446  0.12875275  0.26654172  1.0
  La  La2  1  0.60556515  0.87139260  0.73417355  1.0
  Tm  Tm3  1  0.85753594  0.62865369  0.22888225  1.0
  Si  Si4  1  0.50137705  0.75219876  0.25273955  1.0
  Si  Si5  1  0.50137705  0.24863750  0.74917829  1.0
  Si  Si6  1  0.22885540  0.97844096  0.74858088  1.0
  Si  Si7  1  0.77022116  0.51802386  0.75038244  1.0
  Si  Si8  1  0.77022116  0.01983872  0.25219730  1.0
  Si  Si9  1  0.22885540  0.48027452  0.25041444  1.0
  Si  Si10  1  0.02835260  0.88272450  0.14562710  1.0
  Si  Si11  1  0.96869708  0.11487722  0.85381986  1.0
  Si  Si12  1  0.74240017  0.39047151  0.35192965  1.0
  Si  Si13  1  0.26193082  0.61440322  0.64752861  1.0
  Pt  Pt14  1  0.99973392  0.75000209  0.74748493  1.0
  Pt  Pt15  1  0.99973392  0.25224898  0.24973183  1.0
  Pt  Pt16  1  0.24715453  0.86042866  0.38672787  1.0
  Pt  Pt17  1  0.74918289  0.13527115  0.61391075  1.0
  Pt  Pt18  1  0.47833092  0.36694557  0.11138435  1.0
  Pt  Pt19  1  0.52641071  0.63523401  0.89117670  1.0

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