Tb2Th3Sn3C

高熵材料 HEA

MP-ID: mp-3294190 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb2Th3Sn3C

MP-ID

mp-3294190

Elements

Sites

Density

9.5208

g/cm³

Volume

482.11

Å³

Cell a

9.2247

Cell b

9.2247

Cell c

6.5420

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
11.08	7.9889	7.2	(1,0,-1,0)
22.26	3.9944	1.7	(2,-2,0,0)
22.26	3.9944	3.4	(2,0,-2,0)
23.60	3.7697	7.1	(2,-1,-1,1)
27.26	3.2710	30.8	(0,0,0,2)
29.51	3.0271	40.5	(1,0,-1,2)
29.58	3.0195	42.3	(3,-1,-2,0)
29.58	3.0195	21.1	(2,1,-3,0)
32.66	2.7416	100.0	(3,-1,-2,1)
32.66	2.7416	100.0	(2,1,-3,1)
33.59	2.6681	83.2	(2,-1,-1,2)
33.66	2.6630	18.4	(3,0,-3,0)
33.66	2.6630	9.2	(0,3,-3,0)
35.47	2.5307	5.0	(2,0,-2,2)
40.66	2.2187	5.9	(3,-1,-2,2)
40.66	2.2187	1.2	(1,2,-3,2)
40.72	2.2157	2.8	(4,-1,-3,0)
40.72	2.2157	2.8	(3,1,-4,0)
41.52	2.1750	22.8	(4,-2,-2,1)
43.10	2.0986	2.5	(4,-1,-3,1)
43.84	2.0651	2.2	(3,0,-3,2)
45.41	1.9972	4.4	(4,0,-4,0)
45.41	1.9972	2.2	(0,4,-4,0)
46.04	1.9714	1.3	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.79378

eV/atom

Energy/atom

-41.57872

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5787

eV/atom

Volume/atom

26.78

Å³

c/a Ratio

0.7092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1392

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.111

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

5.7666

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.748%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4784

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294190

Reference Citation

The crystal structure and related material properties of Tb2Th3Sn3C were obtained from the Materials Project database (MP-ID: mp-3294190, 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

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Raw CIF Data

# generated using pymatgen
data_Tb2Th3Sn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22473929
_cell_length_b   9.22473878
_cell_length_c   6.54197410
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Th3Sn3C
_chemical_formula_sum   'Tb4 Th6 Sn6 C2'
_cell_volume   482.11161095
_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  0.50000000  1.0
  Tb  Tb1  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb2  1  0.33333300  0.66666700  0.00000000  1.0
  Tb  Tb3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.77700997  0.77700997  0.25000000  1.0
  Th  Th5  1  0.22299003  0.00000000  0.25000000  1.0
  Th  Th6  1  0.00000000  0.22299003  0.25000000  1.0
  Th  Th7  1  0.22299003  0.22299003  0.75000000  1.0
  Th  Th8  1  0.77700997  1.00000000  0.75000000  1.0
  Th  Th9  1  1.00000000  0.77700997  0.75000000  1.0
  Sn  Sn10  1  0.40559380  0.40559380  0.25000000  1.0
  Sn  Sn11  1  0.59440620  1.00000000  0.25000000  1.0
  Sn  Sn12  1  1.00000000  0.59440620  0.25000000  1.0
  Sn  Sn13  1  0.59440620  0.59440620  0.75000000  1.0
  Sn  Sn14  1  0.40559380  0.00000000  0.75000000  1.0
  Sn  Sn15  1  0.00000000  0.40559380  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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