Tb2ThBC3

High-Entropy Materials HEA

MP-ID: mp-3295381 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2ThBC3

MP-ID

mp-3295381

Elements

Sites

Density

8.7804

g/cm³

Volume

225.71

Å³

Cell a

3.7379

Cell b

3.7379

Cell c

16.1547

α Angle

90.00

β Angle

90.00

γ Angle

90.38

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.95	8.0773	24.8	(0,0,2)
23.81	3.7378	2.8	(1,0,0)
26.27	3.3922	67.4	(1,0,2)
29.08	3.0706	57.4	(1,0,3)
32.64	2.7432	100.0	(1,0,4)
33.28	2.6924	39.5	(0,0,6)
33.80	2.6518	10.6	(1,-1,0)
34.03	2.6343	48.6	(1,1,0)
34.27	2.6168	42.0	(1,-1,1)
35.86	2.5045	3.4	(1,1,2)
36.77	2.4443	6.2	(1,0,5)
37.82	2.3790	1.1	(1,-1,3)
44.18	2.0498	7.1	(1,-1,5)
44.89	2.0193	7.0	(0,0,8)
48.16	1.8893	5.5	(1,-1,6)
48.34	1.8830	27.7	(1,1,6)
48.72	1.8689	7.4	(2,0,0)
49.07	1.8565	30.5	(2,0,1)
51.43	1.7766	2.2	(1,0,8)
52.57	1.7409	19.8	(1,-1,7)
56.35	1.6328	9.1	(2,1,2)
56.91	1.6181	5.8	(1,0,9)
56.92	1.6178	6.7	(2,0,5)
57.35	1.6066	1.4	(1,-1,8)

Get direct link

Energy Properties

Formation Energy/atom

-0.56039

eV/atom

Energy/atom

-25.29127

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2913

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

4.3218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

3.3266

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6465

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295381

Reference Citation

The crystal structure and related material properties of Tb2ThBC3 were obtained from the Materials Project database (MP-ID: mp-3295381, 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_Tb2ThBC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73790692
_cell_length_b   3.73790676
_cell_length_c   16.15464692
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.37978230
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2ThBC3
_chemical_formula_sum   'Tb4 Th2 B2 C6'
_cell_volume   225.70692060
_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  0.58595559  0.41404241  0.09940438  1.0
  Tb  Tb1  1  0.58595559  0.41404241  0.40059562  1.0
  Tb  Tb2  1  0.41404241  0.58595559  0.59940438  1.0
  Tb  Tb3  1  0.41404241  0.58595559  0.90059562  1.0
  Th  Th4  1  0.08987539  0.91012261  0.25000000  1.0
  Th  Th5  1  0.91012261  0.08987539  0.75000000  1.0
  B  B6  1  0.00000000  0.00000000  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.50000000  1.0
  C  C8  1  0.08086869  0.91913031  0.08680468  1.0
  C  C9  1  0.59464627  0.40535173  0.25000000  1.0
  C  C10  1  0.08086869  0.91913031  0.41319532  1.0
  C  C11  1  0.91913031  0.08086869  0.58680468  1.0
  C  C12  1  0.40535173  0.59464627  0.75000000  1.0
  C  C13  1  0.91913031  0.08086869  0.91319432  1.0

Get direct link