Th2CoSi4Pt

High-Entropy Materials HEA

MP-ID: mp-3249527 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2CoSi4Pt

MP-ID

mp-3249527

Elements

Sites

Density

9.5399

g/cm³

Volume

144.55

Å³

Cell a

8.5687

Cell b

8.5687

Cell c

4.1550

α Angle

90.00

β Angle

90.00

γ Angle

151.72

Space Group

Amm2

Point Group

mm2

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
10.65	8.3090	30.2	(1,-1,0)
21.39	4.1550	9.4	(0,0,1)
21.39	4.1545	76.6	(2,-2,0)
21.89	4.0600	25.0	(0,1,0)
21.89	4.0600	25.0	(1,0,0)
23.95	3.7162	41.8	(1,-1,1)
30.43	2.9378	85.8	(2,-2,1)
30.79	2.9039	100.0	(0,1,1)
30.79	2.9039	100.0	(1,0,1)
32.32	2.7697	3.7	(3,-3,0)
34.45	2.6033	75.9	(1,-2,1)
34.45	2.6033	75.9	(2,-1,1)
34.45	2.6032	78.1	(2,-3,0)
34.45	2.6031	78.1	(3,-2,0)
39.09	2.3046	64.4	(3,-3,1)
40.91	2.2060	14.3	(2,-3,1)
40.91	2.2060	14.3	(3,-2,1)
43.22	2.0935	62.3	(1,1,0)
43.57	2.0775	60.8	(0,0,2)
43.84	2.0651	1.7	(3,-4,0)
43.84	2.0651	1.7	(4,-3,0)
44.98	2.0154	1.9	(1,-1,2)
48.71	1.8696	2.3	(1,1,1)
48.71	1.8695	9.6	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.92606

eV/atom

Energy/atom

-31.77201

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7720

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

0.4849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.4093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3116

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249527

Reference Citation

The crystal structure and related material properties of Th2CoSi4Pt were obtained from the Materials Project database (MP-ID: mp-3249527, 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_Th2CoSi4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56867337
_cell_length_b   8.56867483
_cell_length_c   4.15494729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.71720951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2CoSi4Pt
_chemical_formula_sum   'Th2 Co1 Si4 Pt1'
_cell_volume   144.54716297
_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
  Th  Th0  1  0.60550253  0.39449747  0.75000000  1.0
  Th  Th1  1  0.39610041  0.60389959  0.25000000  1.0
  Co  Co2  1  0.18013772  0.81986228  0.25000000  1.0
  Si  Si3  1  0.96718110  0.03281890  0.75000000  1.0
  Si  Si4  1  0.04259761  0.95740239  0.25000000  1.0
  Si  Si5  1  0.24391909  0.75608091  0.75000000  1.0
  Si  Si6  1  0.74264997  0.25735003  0.25000000  1.0
  Pt  Pt7  1  0.82191156  0.17808844  0.75000000  1.0

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