Th6Cd23Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292327 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Th6Cd23Sb

MP-ID

mp-3292327

Elements

Sites

Density

9.5143

g/cm³

Volume

715.48

Å³

Cell a

10.0393

Cell b

10.0393

Cell c

10.0393

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.67	5.0197	1.5	(1,0,-1)
21.68	4.0985	4.1	(2,0,0)
25.09	3.5494	7.0	(2,2,0)
27.38	3.2572	3.2	(2,0,-1)
28.11	3.1747	14.6	(2,1,-1)
30.85	2.8981	9.1	(3,1,0)
30.85	2.8981	4.6	(3,2,3)
32.78	2.7324	35.4	(3,0,0)
32.78	2.7324	15.3	(3,2,0)
35.78	2.5098	20.0	(2,-2,0)
35.78	2.5098	100.0	(4,2,2)
37.48	2.3999	4.2	(3,1,-1)
38.03	2.3663	13.4	(4,3,3)
40.17	2.2449	5.0	(3,2,-1)
41.72	2.1651	5.4	(4,1,0)
44.20	2.0493	2.6	(4,0,0)
45.63	1.9881	6.7	(3,0,-2)
49.30	1.8484	7.4	(4,0,-1)
49.30	1.8484	3.6	(4,2,5)
51.49	1.7747	11.3	(4,4,0)
52.78	1.7345	3.1	(5,2,0)
52.78	1.7345	1.0	(2,0,5)
53.20	1.7217	3.1	(5,1,0)
54.87	1.6732	9.4	(3,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.24310

eV/atom

Energy/atom

-31.20885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2089

eV/atom

Volume/atom

23.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Cd · 0.767

Element Family

4d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3124

J/mol·K

Ω Parameter

3.2252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1743

smaller = more stable mixing

VEC

9.767

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.497

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5816

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

Cd-rich Multi-Component

Matrix Element

Cd · 0.767

Related Tasks

Related computation task IDs (1)

aaahfihz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292327

Reference Citation

The crystal structure and related material properties of Th6Cd23Sb were obtained from the Materials Project database (MP-ID: mp-3292327, 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_Th6Cd23Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03930026
_cell_length_b   10.03930049
_cell_length_c   10.03929973
_cell_angle_alpha   59.99999933
_cell_angle_beta   59.99999856
_cell_angle_gamma   60.00000166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6Cd23Sb
_chemical_formula_sum   'Th6 Cd23 Sb1'
_cell_volume   715.47640837
_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  0.78285893  0.78285893  0.21714107  1.0
  Th  Th1  1  0.21714107  0.78285893  0.21714107  1.0
  Th  Th2  1  0.78285893  0.21714107  0.21714107  1.0
  Th  Th3  1  0.21714107  0.21714107  0.78285893  1.0
  Th  Th4  1  0.78285893  0.21714107  0.78285893  1.0
  Th  Th5  1  0.21714107  0.78285893  0.78285893  1.0
  Cd  Cd6  1  0.83555448  0.83555448  0.49333655  1.0
  Cd  Cd7  1  0.83555448  0.49333655  0.83555448  1.0
  Cd  Cd8  1  0.49333655  0.83555448  0.83555448  1.0
  Cd  Cd9  1  0.83555448  0.83555448  0.83555448  1.0
  Cd  Cd10  1  0.16444552  0.16444552  0.50666345  1.0
  Cd  Cd11  1  0.16444552  0.50666345  0.16444552  1.0
  Cd  Cd12  1  0.50666345  0.16444552  0.16444552  1.0
  Cd  Cd13  1  0.16444552  0.16444552  0.16444552  1.0
  Cd  Cd14  1  0.62376759  0.62376759  0.12870024  1.0
  Cd  Cd15  1  0.62376759  0.12870024  0.62376759  1.0
  Cd  Cd16  1  0.12870024  0.62376759  0.62376759  1.0
  Cd  Cd17  1  0.62376759  0.62376759  0.62376759  1.0
  Cd  Cd18  1  0.37623241  0.37623241  0.87129976  1.0
  Cd  Cd19  1  0.37623241  0.87129976  0.37623241  1.0
  Cd  Cd20  1  0.87129976  0.37623241  0.37623241  1.0
  Cd  Cd21  1  0.37623241  0.37623241  0.37623241  1.0
  Cd  Cd22  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd23  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd25  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd26  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.50000000  0.00000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb29  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link