TbThTcB6

High-Entropy Materials HEA

MP-ID: mp-3292778 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TbThTcB6

MP-ID

mp-3292778

Elements

Sites

Density

8.9625

g/cm³

Volume

410.44

Å³

Cell a

3.7965

Cell b

9.2640

Cell c

11.6699

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
15.18	5.8350	1.1	(0,0,2)
17.97	4.9372	6.0	(0,1,2)
20.63	4.3053	6.1	(0,2,1)
23.43	3.7965	100.0	(1,0,0)
24.54	3.6279	2.9	(0,2,2)
24.82	3.5866	1.4	(0,1,3)
28.04	3.1822	1.1	(1,0,2)
29.68	3.0096	5.5	(1,1,2)
29.93	2.9853	43.1	(0,3,1)
30.00	2.9789	39.2	(0,2,3)
30.64	2.9175	23.6	(0,0,4)
31.42	2.8475	6.7	(1,2,1)
32.17	2.7827	27.8	(0,1,4)
32.81	2.7294	19.7	(0,3,2)
34.19	2.6229	2.9	(1,2,2)
34.40	2.6072	1.7	(1,1,3)
37.17	2.4186	7.3	(0,3,3)
38.36	2.3467	53.0	(1,3,1)
38.41	2.3436	48.4	(1,2,3)
38.89	2.3160	2.1	(0,4,0)
38.93	2.3133	29.4	(1,0,4)
40.18	2.2444	35.7	(1,1,4)
40.71	2.2161	26.3	(1,3,2)
44.41	2.0398	10.8	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.70776

eV/atom

Energy/atom

-20.12382

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1238

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

3.0738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3469

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292778

Reference Citation

The crystal structure and related material properties of TbThTcB6 were obtained from the Materials Project database (MP-ID: mp-3292778, 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_TbThTcB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79652576
_cell_length_b   9.26403454
_cell_length_c   11.66990644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbThTcB6
_chemical_formula_sum   'Tb4 Th4 Tc4 B24'
_cell_volume   410.44398099
_cell_formula_units_Z   4
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  0.94462152  0.37227753  1.0
  Tb  Tb1  1  0.00000000  0.05537848  0.62772247  1.0
  Tb  Tb2  1  0.00000000  0.44462152  0.12772247  1.0
  Tb  Tb3  1  0.00000000  0.55537848  0.87227753  1.0
  Th  Th4  1  0.00000000  0.32269451  0.41399281  1.0
  Th  Th5  1  0.00000000  0.67730549  0.58600719  1.0
  Th  Th6  1  0.00000000  0.82269451  0.08600719  1.0
  Th  Th7  1  0.00000000  0.17730549  0.91399281  1.0
  Tc  Tc8  1  0.00000000  0.63913600  0.32045163  1.0
  Tc  Tc9  1  0.00000000  0.36086400  0.67954837  1.0
  Tc  Tc10  1  0.00000000  0.13913600  0.17954837  1.0
  Tc  Tc11  1  0.00000000  0.86086400  0.82045163  1.0
  B  B12  1  0.50000000  0.55622484  0.42968733  1.0
  B  B13  1  0.50000000  0.44377516  0.57031267  1.0
  B  B14  1  0.50000000  0.05622484  0.07031267  1.0
  B  B15  1  0.50000000  0.94377516  0.92968733  1.0
  B  B16  1  0.50000000  0.74884544  0.41703678  1.0
  B  B17  1  0.50000000  0.25115456  0.58296322  1.0
  B  B18  1  0.50000000  0.24884544  0.08296322  1.0
  B  B19  1  0.50000000  0.75115456  0.91703678  1.0
  B  B20  1  0.50000000  0.79006698  0.26711878  1.0
  B  B21  1  0.50000000  0.20993302  0.73288122  1.0
  B  B22  1  0.50000000  0.29006698  0.23288122  1.0
  B  B23  1  0.50000000  0.70993302  0.76711878  1.0
  B  B24  1  0.50000000  0.63117279  0.18654926  1.0
  B  B25  1  0.50000000  0.36882721  0.81345074  1.0
  B  B26  1  0.50000000  0.13117279  0.31345074  1.0
  B  B27  1  0.50000000  0.86882721  0.68654926  1.0
  B  B28  1  0.50000000  0.98637719  0.21370028  1.0
  B  B29  1  0.50000000  0.01362281  0.78629972  1.0
  B  B30  1  0.50000000  0.48637719  0.28629972  1.0
  B  B31  1  0.50000000  0.51362281  0.71370028  1.0
  B  B32  1  0.50000000  0.60643760  0.02938383  1.0
  B  B33  1  0.50000000  0.39356240  0.97061617  1.0
  B  B34  1  0.50000000  0.10643760  0.47061617  1.0
  B  B35  1  0.50000000  0.89356240  0.52938383  1.0

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