Tb7Th3(TcSb2)2

High-Entropy Materials HEA

MP-ID: mp-3293062 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Tb7Th3(TcSb2)2

MP-ID

mp-3293062

Elements

Sites

Density

9.3345

g/cm³

Volume

886.48

Å³

Cell a

8.1741

Cell b

8.7578

Cell c

12.3834

α Angle

89.76

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
10.10	8.7577	1.7	(0,1,0)
12.98	6.8219	4.6	(1,0,1)
14.30	6.1917	11.5	(0,0,2)
16.49	5.3757	1.2	(1,1,-1)
17.51	5.0659	1.1	(0,1,2)
17.97	4.9356	2.6	(1,0,2)
24.13	3.6890	1.5	(1,2,1)
24.15	3.6846	2.8	(1,0,3)
24.18	3.6811	1.7	(1,2,-1)
24.85	3.5823	3.3	(0,2,2)
24.96	3.5680	3.0	(0,2,-2)
25.08	3.5500	1.1	(2,1,1)
25.11	3.5465	2.2	(2,1,-1)
27.18	3.2811	19.2	(1,2,2)
27.27	3.2701	18.7	(1,2,-2)
28.05	3.1809	3.4	(2,1,2)
28.10	3.1759	2.1	(2,1,-2)
28.84	3.0958	11.6	(0,0,4)
29.91	2.9878	7.0	(2,2,0)
30.76	2.9064	62.6	(2,2,1)
30.79	2.9043	52.5	(2,0,3)
30.81	2.9026	58.9	(2,2,-1)
30.89	2.8951	100.0	(1,0,4)
31.68	2.8246	42.7	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.81157

eV/atom

Energy/atom

-37.92191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9219

eV/atom

Volume/atom

27.70

Å³

c/a Ratio

1.5150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0434

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2820

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4153

smaller = more stable mixing

VEC

6.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293062

Reference Citation

The crystal structure and related material properties of Tb7Th3(TcSb2)2 were obtained from the Materials Project database (MP-ID: mp-3293062, 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_Tb7Th3(TcSb2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17405514
_cell_length_b   8.75782225
_cell_length_c   12.38341719
_cell_angle_alpha   89.75661829
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Th3(TcSb2)2
_chemical_formula_sum   'Tb14 Th6 Tc4 Sb8'
_cell_volume   886.48272248
_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  0.16602301  0.74832774  0.21017852  1.0
  Tb  Tb1  1  0.66602301  0.25167226  0.28982148  1.0
  Tb  Tb2  1  0.83225509  0.24940083  0.78950222  1.0
  Tb  Tb3  1  0.33225509  0.75059917  0.71049778  1.0
  Tb  Tb4  1  0.45977984  0.75044419  0.00037535  1.0
  Tb  Tb5  1  0.95977984  0.24955581  0.49962465  1.0
  Tb  Tb6  1  0.54248211  0.25148283  0.99928026  1.0
  Tb  Tb7  1  0.04248211  0.74851717  0.50071974  1.0
  Tb  Tb8  1  0.62723589  0.75158906  0.29464628  1.0
  Tb  Tb9  1  0.12723589  0.24841094  0.20535372  1.0
  Tb  Tb10  1  0.36853340  0.25251076  0.70534838  1.0
  Tb  Tb11  1  0.86853340  0.74748924  0.79465162  1.0
  Tb  Tb12  1  0.82047765  0.54316085  0.06604157  1.0
  Tb  Tb13  1  0.32047765  0.45683915  0.43395843  1.0
  Th  Th14  1  0.82234424  0.96175146  0.06259903  1.0
  Th  Th15  1  0.32234424  0.03824854  0.43740097  1.0
  Th  Th16  1  0.17531243  0.46133281  0.94025303  1.0
  Th  Th17  1  0.67531243  0.53866719  0.55974697  1.0
  Th  Th18  1  0.18156980  0.03720376  0.93625507  1.0
  Th  Th19  1  0.68156980  0.96279624  0.56374493  1.0
  Tc  Tc20  1  0.42305668  0.76831959  0.48375599  1.0
  Tc  Tc21  1  0.92305668  0.23168041  0.01624401  1.0
  Tc  Tc22  1  0.58183222  0.24625763  0.51904148  1.0
  Tc  Tc23  1  0.08183222  0.75374237  0.98095852  1.0
  Sb  Sb24  1  0.92780043  0.98759525  0.32771613  1.0
  Sb  Sb25  1  0.42780043  0.01240475  0.17228387  1.0
  Sb  Sb26  1  0.07120418  0.48841705  0.67230557  1.0
  Sb  Sb27  1  0.57120418  0.51158295  0.82769443  1.0
  Sb  Sb28  1  0.07072386  0.01102902  0.67338242  1.0
  Sb  Sb29  1  0.57072386  0.98897098  0.82661758  1.0
  Sb  Sb30  1  0.92937019  0.51073217  0.32687459  1.0
  Sb  Sb31  1  0.42937019  0.48926783  0.17312541  1.0

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