Th5Sb3C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294664 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5Sb3C

MP-ID

mp-3294664

Elements

Sites

Density

10.4768

g/cm³

Volume

487.37

Å³

Cell a

9.2983

Cell b

9.2983

Cell c

6.5091

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
19.09	4.6492	5.0	(2,-1,-1,0)
22.08	4.0263	2.5	(2,-2,0,0)
22.08	4.0263	5.0	(2,0,-2,0)
23.52	3.7832	3.1	(2,-1,-1,1)
27.40	3.2545	10.3	(0,0,0,2)
29.34	3.0436	40.5	(3,-1,-2,0)
29.61	3.0174	28.2	(1,0,-1,2)
32.47	2.7571	100.0	(3,-1,-2,1)
33.38	2.6842	26.4	(3,0,-3,0)
33.61	2.6662	63.6	(2,-1,-1,2)
35.47	2.5311	3.8	(2,0,-2,2)
40.39	2.2334	2.8	(4,-1,-3,0)
40.39	2.2334	1.4	(3,1,-4,0)
41.24	2.1892	11.8	(4,-2,-2,1)
43.71	2.0708	1.9	(3,-3,0,2)
45.03	2.0132	2.1	(4,0,-4,0)
48.10	1.8916	22.1	(4,-2,-2,2)
49.33	1.8474	1.2	(5,-2,-3,0)
49.50	1.8415	1.6	(4,-1,-3,2)
51.42	1.7772	6.0	(5,-2,-3,1)
51.74	1.7667	27.5	(3,-1,-2,3)
52.04	1.7572	18.5	(5,-1,-4,0)
53.52	1.7121	15.7	(4,0,-4,2)
56.56	1.6273	9.4	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.90883

eV/atom

Energy/atom

-51.40244

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.4024

eV/atom

Volume/atom

27.08

Å³

c/a Ratio

0.7000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

Th · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

11.9849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4581

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Interstitial Alloy

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahfltw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294664

Reference Citation

The crystal structure and related material properties of Th5Sb3C were obtained from the Materials Project database (MP-ID: mp-3294664, 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_Th5Sb3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29833270
_cell_length_b   9.29833286
_cell_length_c   6.50905951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5Sb3C
_chemical_formula_sum   'Th10 Sb6 C2'
_cell_volume   487.37026710
_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
  Th  Th0  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th2  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.77456562  0.77456562  0.25000000  1.0
  Th  Th5  1  0.22543438  1.00000000  0.25000000  1.0
  Th  Th6  1  1.00000000  0.22543438  0.25000000  1.0
  Th  Th7  1  0.22543438  0.22543438  0.75000000  1.0
  Th  Th8  1  0.77456562  0.00000000  0.75000000  1.0
  Th  Th9  1  0.00000000  0.77456562  0.75000000  1.0
  Sb  Sb10  1  0.39755633  0.39755633  0.25000000  1.0
  Sb  Sb11  1  0.60244367  1.00000000  0.25000000  1.0
  Sb  Sb12  1  0.00000000  0.60244367  0.25000000  1.0
  Sb  Sb13  1  0.60244367  0.60244367  0.75000000  1.0
  Sb  Sb14  1  0.39755633  0.00000000  0.75000000  1.0
  Sb  Sb15  1  0.00000000  0.39755633  0.75000000  1.0
  C  C16  1  0.00000000  0.00000000  0.50000000  1.0
  C  C17  1  0.00000000  0.00000000  0.00000000  1.0

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