TbTh7(Nb3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3293238 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TbTh7(Nb3Si4)4

MP-ID

mp-3293238

Elements

Sites

Density

8.0505

g/cm³

Volume

690.46

Å³

Cell a

7.0125

Cell b

7.2570

Cell c

13.5678

α Angle

90.10

β Angle

89.89

γ Angle

90.03

Space Group

Point Group

Crystal System

Triclinic

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
6.51	13.5677	3.1	(0,0,1)
12.20	7.2570	1.1	(0,1,0)
12.62	7.0125	1.1	(1,0,0)
13.05	6.7839	8.6	(0,0,2)
13.83	6.4035	27.4	(0,1,-1)
13.85	6.3947	18.5	(0,1,1)
17.58	5.0441	18.9	(1,-1,0)
17.59	5.0415	18.8	(1,1,0)
18.78	4.7261	2.1	(1,1,1)
18.78	4.7255	1.1	(1,1,-1)
21.93	4.0526	12.7	(1,-1,2)
21.96	4.0468	6.9	(1,1,2)
21.97	4.0461	12.8	(1,1,-2)
21.99	4.0430	7.4	(1,-1,-2)
23.16	3.8411	69.3	(0,1,-3)
23.19	3.8354	68.9	(0,1,3)
24.53	3.6285	39.1	(0,2,0)
25.40	3.5063	72.5	(2,0,0)
26.24	3.3963	1.9	(2,0,1)
26.27	3.3919	100.0	(0,0,4)
26.44	3.3714	7.0	(1,-1,3)
26.47	3.3668	3.5	(1,1,3)
26.48	3.3662	2.6	(1,1,-3)
26.50	3.3631	6.0	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.77807

eV/atom

Energy/atom

-28.07647

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0765

eV/atom

Volume/atom

19.18

Å³

c/a Ratio

1.9348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0051

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.314%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2464

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293238

Reference Citation

The crystal structure and related material properties of TbTh7(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293238, 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_TbTh7(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01252558
_cell_length_b   7.25698611
_cell_length_c   13.56775033
_cell_angle_alpha   90.09505600
_cell_angle_beta   89.89380067
_cell_angle_gamma   90.02917097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTh7(Nb3Si4)4
_chemical_formula_sum   'Tb1 Th7 Nb12 Si16'
_cell_volume   690.45788628
_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  0.00228195  0.82931840  0.59771073  1.0
  Th  Th1  1  0.50315601  0.66917376  0.59602751  1.0
  Th  Th2  1  0.00245557  0.83001142  0.90309128  1.0
  Th  Th3  1  0.49829065  0.33072658  0.09649061  1.0
  Th  Th4  1  0.99682648  0.16993814  0.40465476  1.0
  Th  Th5  1  0.49685678  0.33090806  0.40513015  1.0
  Th  Th6  1  0.99836439  0.16932144  0.09643404  1.0
  Th  Th7  1  0.50242838  0.67016505  0.90206401  1.0
  Nb  Nb8  1  0.66137212  0.17569068  0.62435902  1.0
  Nb  Nb9  1  0.16203270  0.32451074  0.87430441  1.0
  Nb  Nb10  1  0.33738911  0.82521571  0.12500801  1.0
  Nb  Nb11  1  0.83628781  0.67548321  0.37562749  1.0
  Nb  Nb12  1  0.33676156  0.82513849  0.37537761  1.0
  Nb  Nb13  1  0.83743808  0.67475787  0.12500263  1.0
  Nb  Nb14  1  0.66462511  0.17317395  0.87442233  1.0
  Nb  Nb15  1  0.16345847  0.32503538  0.62437075  1.0
  Nb  Nb16  1  0.83662254  0.48918055  0.75052447  1.0
  Nb  Nb17  1  0.33760889  0.00795577  0.74909596  1.0
  Nb  Nb18  1  0.16322860  0.50922621  0.25036139  1.0
  Nb  Nb19  1  0.66303215  0.99188534  0.25078404  1.0
  Si  Si20  1  0.65897921  0.95792187  0.45836206  1.0
  Si  Si21  1  0.15881471  0.54240707  0.04274831  1.0
  Si  Si22  1  0.34217951  0.04280034  0.95642439  1.0
  Si  Si23  1  0.84506730  0.46295917  0.54434987  1.0
  Si  Si24  1  0.33620913  0.03858140  0.54390360  1.0
  Si  Si25  1  0.84102268  0.45694313  0.95686407  1.0
  Si  Si26  1  0.65853900  0.95725933  0.04305331  1.0
  Si  Si27  1  0.15597604  0.54534513  0.45862000  1.0
  Si  Si28  1  0.45755358  0.36789648  0.74979969  1.0
  Si  Si29  1  0.95918012  0.12883328  0.74758582  1.0
  Si  Si30  1  0.54202258  0.63191779  0.25046472  1.0
  Si  Si31  1  0.04177349  0.86849124  0.25056179  1.0
  Si  Si32  1  0.70345076  0.88828695  0.74723641  1.0
  Si  Si33  1  0.19692928  0.61286305  0.74780692  1.0
  Si  Si34  1  0.30079728  0.11098904  0.25063947  1.0
  Si  Si35  1  0.80099001  0.38968698  0.25073837  1.0

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