Tb5Th3(TcB6)4

高熵材料 HEA

MP-ID: mp-3293442 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb5Th3(TcB6)4

MP-ID

mp-3293442

Elements

Sites

Density

8.7516

g/cm³

Volume

406.47

Å³

Cell a

3.7746

Cell b

9.2415

Cell c

11.6524

α Angle

90.08

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.59	11.6523	1.4	(0,0,1)
12.22	7.2455	1.0	(0,1,-1)
17.99	4.9316	2.3	(0,1,-2)
18.01	4.9254	1.6	(0,1,2)
20.67	4.2974	2.1	(0,2,-1)
20.69	4.2933	4.1	(0,2,1)
23.57	3.7746	100.0	(1,0,0)
24.61	3.6179	2.2	(0,2,2)
24.85	3.5825	1.7	(0,1,-3)
29.81	2.9974	2.2	(1,1,-2)
29.82	2.9960	1.7	(1,1,2)
29.99	2.9792	21.6	(0,3,-1)
30.02	2.9772	20.3	(0,3,1)
30.03	2.9752	19.4	(0,2,-3)
30.08	2.9712	19.2	(0,2,3)
30.69	2.9131	23.9	(0,0,4)
31.55	2.8360	2.4	(1,2,-1)
31.56	2.8348	4.3	(1,2,1)
32.21	2.7794	13.4	(0,1,-4)
32.23	2.7772	14.3	(0,1,4)
32.87	2.7248	11.1	(0,3,-2)
32.91	2.7217	9.8	(0,3,2)
34.33	2.6119	2.2	(1,2,2)
34.52	2.5985	1.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.70814

eV/atom

Energy/atom

-18.95062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9506

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

3.0870

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.697%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3569

smaller = more stable mixing

VEC

3.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293442

Reference Citation

The crystal structure and related material properties of Tb5Th3(TcB6)4 were obtained from the Materials Project database (MP-ID: mp-3293442, 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_Tb5Th3(TcB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77460268
_cell_length_b   9.24144539
_cell_length_c   11.65235037
_cell_angle_alpha   90.07878093
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Th3(TcB6)4
_chemical_formula_sum   'Tb5 Th3 Tc4 B24'
_cell_volume   406.46604289
_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
  Tb  Tb0  1  0.00000000  0.17673481  0.91388187  1.0
  Tb  Tb1  1  0.00000000  0.94475268  0.37150746  1.0
  Tb  Tb2  1  0.00000000  0.05651590  0.63002536  1.0
  Tb  Tb3  1  0.00000000  0.44218289  0.12794396  1.0
  Tb  Tb4  1  0.00000000  0.55510909  0.87106052  1.0
  Th  Th5  1  0.00000000  0.32212817  0.41438654  1.0
  Th  Th6  1  0.00000000  0.67752036  0.58677359  1.0
  Th  Th7  1  0.00000000  0.82483052  0.08493339  1.0
  Tc  Tc8  1  0.00000000  0.63893240  0.32000472  1.0
  Tc  Tc9  1  0.00000000  0.36167940  0.67962170  1.0
  Tc  Tc10  1  0.00000000  0.13910242  0.17937490  1.0
  Tc  Tc11  1  0.00000000  0.86098260  0.82074733  1.0
  B  B12  1  0.50000000  0.55601354  0.42951099  1.0
  B  B13  1  0.50000000  0.44384236  0.57071159  1.0
  B  B14  1  0.50000000  0.05636024  0.06779074  1.0
  B  B15  1  0.50000000  0.94633880  0.93058517  1.0
  B  B16  1  0.50000000  0.74880708  0.41660739  1.0
  B  B17  1  0.50000000  0.25105667  0.58436682  1.0
  B  B18  1  0.50000000  0.24803189  0.08078100  1.0
  B  B19  1  0.50000000  0.75237114  0.91669376  1.0
  B  B20  1  0.50000000  0.78990191  0.26672079  1.0
  B  B21  1  0.50000000  0.20867510  0.73505279  1.0
  B  B22  1  0.50000000  0.28956028  0.23175517  1.0
  B  B23  1  0.50000000  0.71034302  0.76744817  1.0
  B  B24  1  0.50000000  0.63049845  0.18632848  1.0
  B  B25  1  0.50000000  0.36756674  0.81474644  1.0
  B  B26  1  0.50000000  0.13105106  0.31271153  1.0
  B  B27  1  0.50000000  0.87000379  0.68774719  1.0
  B  B28  1  0.50000000  0.98672124  0.21238769  1.0
  B  B29  1  0.50000000  0.01656286  0.78785600  1.0
  B  B30  1  0.50000000  0.48573715  0.28607047  1.0
  B  B31  1  0.50000000  0.51334034  0.71417511  1.0
  B  B32  1  0.50000000  0.60275005  0.02850376  1.0
  B  B33  1  0.50000000  0.39359439  0.97034862  1.0
  B  B34  1  0.50000000  0.10466741  0.47147189  1.0
  B  B35  1  0.50000000  0.89573422  0.52936512  1.0

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