Tb6Ga8Si3Ge

High-Entropy Materials HEA

MP-ID: mp-3296827 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tb6Ga8Si3Ge

MP-ID

mp-3296827

Elements

Sites

Density

7.6310

g/cm³

Volume

363.01

Å³

Cell a

4.0850

Cell b

4.1448

Cell c

21.6367

α Angle

84.50

β Angle

84.58

γ Angle

90.00

Space Group

Imm2

Point Group

mm2

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
4.12	21.4401	2.5	(0,0,1)
8.25	10.7201	1.8	(0,0,2)
22.33	3.9808	5.3	(0,1,2)
22.64	3.9277	3.7	(1,0,-1)
24.92	3.5734	13.5	(0,0,6)
28.54	3.1271	21.5	(0,1,5)
28.79	3.1012	28.1	(1,0,-4)
33.25	2.6947	33.3	(1,1,-2)
33.25	2.6947	100.0	(1,1,4)
38.25	2.3533	34.2	(0,1,8)
38.43	2.3421	15.0	(1,0,-7)
38.43	2.3421	15.0	(1,0,8)
43.68	2.0724	25.4	(0,2,1)
44.35	2.0425	24.3	(2,0,1)
49.45	1.8432	1.0	(1,1,-8)
49.78	1.8317	15.2	(0,1,11)
49.93	1.8265	7.7	(1,0,-10)
49.93	1.8265	7.7	(1,0,11)
50.20	1.8173	1.0	(2,1,3)
50.94	1.7927	4.0	(0,2,7)
51.12	1.7867	1.8	(0,0,12)
51.54	1.7733	1.9	(2,0,-5)
51.54	1.7733	1.9	(2,0,7)
53.16	1.7231	10.3	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.77230

eV/atom

Energy/atom

-18.49975

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4998

eV/atom

Volume/atom

20.17

Å³

c/a Ratio

5.2966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

1.7917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3568

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfozb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296827

Reference Citation

The crystal structure and related material properties of Tb6Ga8Si3Ge were obtained from the Materials Project database (MP-ID: mp-3296827, 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_Tb6Ga8Si3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08498134
_cell_length_b   4.14483025
_cell_length_c   21.63664974
_cell_angle_alpha   84.50363189
_cell_angle_beta   84.58324077
_cell_angle_gamma   89.99999324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6Ga8Si3Ge
_chemical_formula_sum   'Tb6 Ga8 Si3 Ge1'
_cell_volume   363.01423814
_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  0.95920547  0.70920547  0.08158807  1.0
  Tb  Tb1  1  0.29051558  0.04051558  0.41897085  1.0
  Tb  Tb2  1  0.62383003  0.37383003  0.75233894  1.0
  Tb  Tb3  1  0.37606440  0.62606440  0.24787219  1.0
  Tb  Tb4  1  0.70885219  0.95885219  0.58229362  1.0
  Tb  Tb5  1  0.04168064  0.29168064  0.91663972  1.0
  Ga  Ga6  1  0.81952166  0.56952166  0.36095768  1.0
  Ga  Ga7  1  0.15271714  0.90271714  0.69456672  1.0
  Ga  Ga8  1  0.43234428  0.18234428  0.13531045  1.0
  Ga  Ga9  1  0.76406194  0.51406194  0.47187513  1.0
  Ga  Ga10  1  0.09723130  0.84723130  0.80553839  1.0
  Ga  Ga11  1  0.84656784  0.09656784  0.30686633  1.0
  Ga  Ga12  1  0.18029583  0.43029583  0.63940735  1.0
  Ga  Ga13  1  0.51413702  0.76413702  0.97172496  1.0
  Si  Si14  1  0.23510364  0.48510364  0.52979173  1.0
  Si  Si15  1  0.56872188  0.81872188  0.86255524  1.0
  Si  Si16  1  0.48670991  0.23670991  0.02657819  1.0
  Ge  Ge17  1  0.90243927  0.15243927  0.19512246  1.0

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