Th(FeSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7600 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Th(FeSi)2

MP-ID

mp-7600

Elements

Sites

Density

8.5538

g/cm³

Volume

77.63

Å³

Cell a

4.0338

Cell b

4.0338

Cell c

5.5587

α Angle

111.27

β Angle

111.27

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

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
18.60	4.7711	10.1	(0,0,1)
23.95	3.7154	100.0	(1,0,0)
31.36	2.8523	19.7	(1,1,-1)
35.96	2.4976	78.8	(1,0,-2)
36.71	2.4482	81.8	(1,1,-2)
36.71	2.4482	27.3	(1,-1,-1)
37.71	2.3855	19.3	(0,0,2)
44.94	2.0169	44.4	(2,0,-1)
49.04	1.8577	4.4	(2,0,0)
49.83	1.8299	1.1	(1,1,1)
51.56	1.7726	13.7	(2,1,-2)
51.56	1.7726	13.7	(2,-1,0)
53.09	1.7251	20.5	(1,0,-3)
57.99	1.5904	1.4	(0,0,3)
58.85	1.5692	19.3	(2,1,-3)
58.85	1.5692	19.3	(2,-1,1)
60.07	1.5402	19.6	(2,0,1)
65.44	1.4262	7.1	(2,2,-2)
65.44	1.4262	7.1	(2,-2,0)
67.42	1.3890	11.4	(1,1,-4)
67.42	1.3890	11.4	(1,-1,3)
70.76	1.3314	5.5	(3,0,-1)
72.04	1.3110	16.8	(2,1,-4)
73.31	1.2914	4.0	(1,0,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.68018

eV/atom

Energy/atom

-7.72109

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4848

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

1.3780

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

K_VRH

146.711

GPa

G_VRH

88.832

GPa

Young's Modulus E

221.742

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.652

Vickers Hardness Est.

12.346

GPa

Ductility

Ductile

Anisotropy

0.210

Lame λ

87.490

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.7135

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2282

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2100

Homogeneous Poisson ν

0.2480

Debye Temperature

569.9

Sound Velocity

3,576.9

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (5)

aaadmlvq aaaemdfp aaaeungn aaafagtj aaafjgqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7600

Reference Citation

The crystal structure and related material properties of Th(FeSi)2 were obtained from the Materials Project database (MP-ID: mp-7600, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Th(FeSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03378817
_cell_length_b   4.03378805
_cell_length_c   5.55865100
_cell_angle_alpha   111.27464219
_cell_angle_beta   111.27463960
_cell_angle_gamma   89.99999180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(FeSi)2
_chemical_formula_sum   'Th1 Fe2 Si2'
_cell_volume   77.63181307
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe1  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.64012507  0.64012507  0.28025015  1.0
  Si  Si4  1  0.35987493  0.35987493  0.71974985  1.0

Get direct link