ThCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068664 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

ThCoSi3

MP-ID

mp-1068664

Elements

Sites

Density

7.6393

g/cm³

Volume

81.56

Å³

Cell a

5.5610

Cell b

5.5610

Cell c

5.5610

α Angle

136.11

β Angle

136.11

γ Angle

63.81

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.80	4.7209	34.4	(1,1,-1)
23.38	3.8042	100.0	(1,0,-1)
30.41	2.9391	62.1	(1,-1,0)
35.79	2.5091	99.5	(2,1,-2)
36.00	2.4951	89.4	(2,0,-1)
38.13	2.3604	14.3	(2,2,-2)
43.55	2.0783	48.8	(1,-1,1)
47.82	1.9021	14.1	(2,0,-2)
49.53	1.8404	10.6	(3,1,-2)
50.01	1.8239	28.6	(2,-1,-1)
53.28	1.7193	23.1	(3,2,-3)
57.59	1.6005	50.7	(3,0,-2)
58.67	1.5736	3.2	(3,3,-3)
59.24	1.5598	16.4	(3,1,-3)
63.28	1.4696	16.0	(2,-2,0)
66.65	1.4032	5.4	(3,-1,-1)
67.52	1.3873	18.5	(3,3,-4)
68.44	1.3708	5.8	(2,-1,-2)
71.18	1.3247	19.8	(4,1,-3)
71.82	1.3144	10.8	(2,-2,1)
73.87	1.2830	7.2	(4,3,-4)
74.88	1.2681	11.7	(3,0,-3)
75.01	1.2663	22.0	(3,-1,-2)
75.83	1.2546	5.9	(4,2,-4)

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Energy Properties

Formation Energy/atom

-0.63829

eV/atom

Energy/atom

-23.24445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2445

eV/atom

Volume/atom

16.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.8412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2381

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaaciuzs aaadsnlg aaaegrjm aaaeqwmu aaafjgoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068664

Reference Citation

The crystal structure and related material properties of ThCoSi3 were obtained from the Materials Project database (MP-ID: mp-1068664, 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_ThCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56104404
_cell_length_b   5.56104404
_cell_length_c   5.56104404
_cell_angle_alpha   136.10954711
_cell_angle_beta   136.10954711
_cell_angle_gamma   63.81101910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCoSi3
_chemical_formula_sum   'Th1 Co1 Si3'
_cell_volume   81.56221491
_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  0.00361615  0.00361615  0.00000000  1.0
  Co  Co1  1  0.66359029  0.66359029  0.00000000  1.0
  Si  Si2  1  0.42323107  0.42323107  0.00000000  1.0
  Si  Si3  1  0.26228124  0.76228124  0.50000000  1.0
  Si  Si4  1  0.76228124  0.26228124  0.50000000  1.0

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