Tm2Si2Pt3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293852 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Tm2Si2Pt3

MP-ID

mp-3293852

Elements

Sites

Density

13.5487

g/cm³

Volume

240.05

Å³

Cell a

4.1328

Cell b

6.5903

Cell c

8.8134

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
20.15	4.4067	8.6	(0,0,2)
21.50	4.1328	2.1	(1,0,0)
24.30	3.6632	6.1	(0,1,2)
27.41	3.2539	14.1	(1,1,1)
28.93	3.0865	4.2	(0,2,1)
29.63	3.0145	5.0	(1,0,2)
32.67	2.7413	100.0	(1,1,2)
33.39	2.6833	35.0	(0,1,3)
34.82	2.5765	45.6	(1,2,0)
36.33	2.4730	67.5	(1,2,1)
40.06	2.2505	55.5	(1,1,3)
40.56	2.2242	20.4	(1,2,2)
40.96	2.2034	3.6	(0,0,4)
41.17	2.1928	9.2	(0,2,3)
42.41	2.1316	33.1	(0,3,1)
43.30	2.0897	22.9	(0,1,4)
43.81	2.0664	44.6	(2,0,0)
46.17	1.9660	18.1	(0,3,2)
46.72	1.9443	9.5	(1,0,4)
46.90	1.9371	9.3	(1,2,3)
48.67	1.8709	1.8	(2,0,2)
48.84	1.8648	1.1	(1,1,4)
49.78	1.8316	7.1	(0,2,4)
50.72	1.7998	1.8	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.33697

eV/atom

Energy/atom

-35.94451

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.9445

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

2.1326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Pt · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

2.0629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4267

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.159

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293852

Reference Citation

The crystal structure and related material properties of Tm2Si2Pt3 were obtained from the Materials Project database (MP-ID: mp-3293852, 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_Tm2Si2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13278917
_cell_length_b   6.59032428
_cell_length_c   8.81342309
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Si2Pt3
_chemical_formula_sum   'Tm4 Si4 Pt6'
_cell_volume   240.04610004
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.00000000  0.88815656  0.33006604  1.0
  Tm  Tm1  1  0.00000000  0.11184344  0.66993396  1.0
  Tm  Tm2  1  0.00000000  0.38815656  0.16993396  1.0
  Tm  Tm3  1  0.00000000  0.61184344  0.83006604  1.0
  Si  Si4  1  0.50000000  0.57267559  0.35603151  1.0
  Si  Si5  1  0.50000000  0.42732441  0.64396849  1.0
  Si  Si6  1  0.50000000  0.07267559  0.14396849  1.0
  Si  Si7  1  0.50000000  0.92732441  0.85603151  1.0
  Pt  Pt8  1  0.50000000  0.69412026  0.09048415  1.0
  Pt  Pt9  1  0.50000000  0.30587974  0.90951585  1.0
  Pt  Pt10  1  0.50000000  0.19412026  0.40951585  1.0
  Pt  Pt11  1  0.50000000  0.80587974  0.59048415  1.0
  Pt  Pt12  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt13  1  0.00000000  0.00000000  0.00000000  1.0

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