Tb2Th3Si3C

High-Entropy Materials HEA

MP-ID: mp-3296673 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb2Th3Si3C

MP-ID

mp-3296673

Elements

Sites

Density

8.6475

g/cm³

Volume

426.38

Å³

Cell a

8.7506

Cell b

8.7506

Cell c

6.4297

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
11.68	7.5783	14.4	(1,0,-1,0)
20.30	4.3753	5.8	(2,-1,-1,0)
23.48	3.7891	9.2	(2,-2,0,0)
23.48	3.7891	18.3	(2,0,-2,0)
24.61	3.6173	38.1	(2,-1,-1,1)
24.61	3.6173	19.1	(1,1,-2,1)
27.75	3.2149	11.8	(0,0,0,2)
30.20	2.9596	49.0	(1,0,-1,2)
31.23	2.8643	41.1	(3,-1,-2,0)
31.23	2.8643	8.2	(2,1,-3,0)
34.27	2.6164	20.0	(2,-3,1,1)
34.27	2.6164	100.0	(3,-1,-2,1)
34.62	2.5907	20.7	(1,-2,1,2)
34.62	2.5907	41.4	(2,-1,-1,2)
35.54	2.5261	14.0	(3,-3,0,0)
35.54	2.5261	7.0	(3,0,-3,0)
42.26	2.1386	3.8	(3,-1,-2,2)
43.71	2.0711	5.5	(4,-2,-2,1)
45.68	1.9863	2.5	(3,-3,0,2)
45.68	1.9863	1.3	(3,0,-3,2)
47.22	1.9247	10.7	(2,-1,-1,3)
48.02	1.8946	3.2	(4,-4,0,0)
48.02	1.8946	6.5	(4,0,-4,0)
50.46	1.8086	15.9	(4,-2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.71165

eV/atom

Energy/atom

-36.17245

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1725

eV/atom

Volume/atom

23.69

Å³

c/a Ratio

0.7348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1198

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

15.1102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.379%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4645

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296673

Reference Citation

The crystal structure and related material properties of Tb2Th3Si3C were obtained from the Materials Project database (MP-ID: mp-3296673, 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_Tb2Th3Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75060836
_cell_length_b   8.75060918
_cell_length_c   6.42973426
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Th3Si3C
_chemical_formula_sum   'Tb4 Th6 Si6 C2'
_cell_volume   426.38326850
_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
  Tb  Tb0  1  0.66666700  0.33333300  0.00000000  1.0
  Tb  Tb1  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb2  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb3  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th4  1  0.76665623  0.76665623  0.75000000  1.0
  Th  Th5  1  0.23334377  0.00000000  0.75000000  1.0
  Th  Th6  1  0.00000000  0.23334377  0.75000000  1.0
  Th  Th7  1  0.23334377  0.23334377  0.25000000  1.0
  Th  Th8  1  0.76665623  1.00000000  0.25000000  1.0
  Th  Th9  1  1.00000000  0.76665623  0.25000000  1.0
  Si  Si10  1  0.40170613  0.40170613  0.75000000  1.0
  Si  Si11  1  0.59829387  1.00000000  0.75000000  1.0
  Si  Si12  1  1.00000000  0.59829387  0.75000000  1.0
  Si  Si13  1  0.59829387  0.59829387  0.25000000  1.0
  Si  Si14  1  0.40170613  0.00000000  0.25000000  1.0
  Si  Si15  1  0.00000000  0.40170613  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link