Tb3ZnGaSi4

High-Entropy Materials HEA

MP-ID: mp-3294249 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tb3ZnGaSi4

MP-ID

mp-3294249

Elements

Sites

Density

6.9078

g/cm³

Volume

348.20

Å³

Cell a

4.0988

Cell b

4.0848

Cell c

20.9972

α Angle

84.43

β Angle

95.63

γ Angle

90.08

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
4.25	20.7966	8.1	(0,0,1)
8.50	10.3983	2.0	(0,0,2)
12.77	6.9322	6.6	(0,0,3)
22.62	3.9310	34.2	(1,0,-2)
22.62	3.9304	34.6	(1,0,1)
22.69	3.9186	12.7	(0,1,-1)
22.70	3.9180	12.7	(0,1,2)
25.70	3.4661	61.4	(0,0,6)
29.12	3.0669	24.5	(1,0,-5)
29.12	3.0661	24.3	(1,0,4)
29.17	3.0611	71.9	(0,1,-4)
29.18	3.0602	72.0	(0,1,5)
33.54	2.6718	100.0	(1,-1,2)
33.54	2.6718	99.9	(1,-1,-4)
33.58	2.6688	99.9	(1,1,-3)
33.59	2.6681	99.3	(1,1,3)
38.98	2.3107	1.6	(0,0,9)
39.22	2.2970	57.5	(1,0,-8)
39.23	2.2964	57.8	(1,0,7)
39.26	2.2945	31.0	(0,1,-7)
39.28	2.2939	31.1	(0,1,8)
44.19	2.0494	68.5	(2,0,-1)
44.35	2.0424	67.7	(0,2,1)
50.21	1.8171	1.7	(2,-1,-3)

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Energy Properties

Formation Energy/atom

-0.73817

eV/atom

Energy/atom

-17.30792

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3079

eV/atom

Volume/atom

19.34

Å³

c/a Ratio

5.1227

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

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

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

2.3393

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3585

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.060

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294249

Reference Citation

The crystal structure and related material properties of Tb3ZnGaSi4 were obtained from the Materials Project database (MP-ID: mp-3294249, 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_Tb3ZnGaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09884047
_cell_length_b   4.08483023
_cell_length_c   20.99715578
_cell_angle_alpha   84.42674329
_cell_angle_beta   95.62512397
_cell_angle_gamma   90.08421450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3ZnGaSi4
_chemical_formula_sum   'Tb6 Zn2 Ga2 Si8'
_cell_volume   348.19851680
_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  0.37406892  0.87565251  0.24897280  1.0
  Tb  Tb1  1  0.03965695  0.21006932  0.57997904  1.0
  Tb  Tb2  1  0.70531392  0.54443379  0.91115880  1.0
  Tb  Tb3  1  0.29409605  0.45604911  0.08723395  1.0
  Tb  Tb4  1  0.96019765  0.79028077  0.41957594  1.0
  Tb  Tb5  1  0.62603470  0.12440316  0.75112894  1.0
  Zn  Zn6  1  0.90394267  0.34659059  0.30816251  1.0
  Zn  Zn7  1  0.56963293  0.68031371  0.63954837  1.0
  Ga  Ga8  1  0.23572619  0.01512993  0.97096775  1.0
  Ga  Ga9  1  0.76402353  0.98512417  0.02784857  1.0
  Si  Si10  1  0.43076505  0.31895908  0.36201765  1.0
  Si  Si11  1  0.09638629  0.65323747  0.69319824  1.0
  Si  Si12  1  0.84745501  0.40159922  0.19648330  1.0
  Si  Si13  1  0.51350997  0.73598413  0.52806255  1.0
  Si  Si14  1  0.17861038  0.07074998  0.85838845  1.0
  Si  Si15  1  0.82110545  0.92951411  0.14075022  1.0
  Si  Si16  1  0.48688311  0.26377700  0.47273845  1.0
  Si  Si17  1  0.15259522  0.59813196  0.80378548  1.0

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