Tb4Mg(GaB4)2

High-Entropy Materials HEA

MP-ID: mp-3294510 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tb4Mg(GaB4)2

MP-ID

mp-3294510

Elements

Sites

Density

7.0389

g/cm³

Volume

418.00

Å³

Cell a

7.1942

Cell b

7.1942

Cell c

8.0763

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.43	5.0871	9.8	(1,1,0)
20.63	4.3044	1.8	(1,1,1)
22.01	4.0382	21.9	(0,0,2)
24.75	3.5971	26.7	(2,0,0)
27.14	3.2859	1.7	(2,0,1)
27.73	3.2174	35.5	(2,1,0)
29.89	2.9889	12.8	(2,1,1)
33.28	2.6921	8.5	(0,0,3)
33.36	2.6860	40.0	(2,0,2)
35.29	2.5435	8.0	(2,2,0)
35.68	2.5163	100.0	(2,1,2)
37.81	2.3795	1.1	(1,1,3)
39.62	2.2750	16.9	(3,1,0)
41.92	2.1553	1.9	(2,0,3)
41.98	2.1522	6.9	(2,2,2)
43.85	2.0647	1.6	(2,1,3)
44.89	2.0191	12.8	(0,0,4)
45.46	1.9953	5.5	(3,2,0)
45.78	1.9821	4.7	(3,1,2)
46.90	1.9371	1.3	(3,2,1)
48.51	1.8767	1.7	(1,1,4)
49.29	1.8489	1.8	(2,2,3)
50.76	1.7986	1.4	(4,0,0)
51.93	1.7607	6.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.67520

eV/atom

Energy/atom

-14.72396

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7240

eV/atom

Volume/atom

13.93

Å³

c/a Ratio

1.1226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

2.5519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.470%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4115

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.627

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294510

Reference Citation

The crystal structure and related material properties of Tb4Mg(GaB4)2 were obtained from the Materials Project database (MP-ID: mp-3294510, 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_Tb4Mg(GaB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19421273
_cell_length_b   7.19421273
_cell_length_c   8.07632581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Mg(GaB4)2
_chemical_formula_sum   'Tb8 Mg2 Ga4 B16'
_cell_volume   418.00394614
_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  0.68128791  0.18128791  0.22759633  1.0
  Tb  Tb1  1  0.31871209  0.81871209  0.77240367  1.0
  Tb  Tb2  1  0.31871209  0.81871209  0.22759633  1.0
  Tb  Tb3  1  0.81871209  0.68128791  0.22759633  1.0
  Tb  Tb4  1  0.81871209  0.68128791  0.77240367  1.0
  Tb  Tb5  1  0.68128791  0.18128791  0.77240367  1.0
  Tb  Tb6  1  0.18128791  0.31871209  0.77240367  1.0
  Tb  Tb7  1  0.18128791  0.31871209  0.22759633  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga10  1  0.12046404  0.62046404  0.50000000  1.0
  Ga  Ga11  1  0.87953596  0.37953596  0.50000000  1.0
  Ga  Ga12  1  0.37953596  0.12046404  0.50000000  1.0
  Ga  Ga13  1  0.62046404  0.87953596  0.50000000  1.0
  B  B14  1  0.17258565  0.04035908  0.00000000  1.0
  B  B15  1  0.82741435  0.95964092  0.00000000  1.0
  B  B16  1  0.95964092  0.17258565  0.00000000  1.0
  B  B17  1  0.32741435  0.54035908  0.00000000  1.0
  B  B18  1  0.04035908  0.82741435  0.00000000  1.0
  B  B19  1  0.67258565  0.45964092  0.00000000  1.0
  B  B20  1  0.54035908  0.67258565  0.00000000  1.0
  B  B21  1  0.45964092  0.32741435  0.00000000  1.0
  B  B22  1  0.08985663  0.58985663  0.00000000  1.0
  B  B23  1  0.91014337  0.41014337  0.00000000  1.0
  B  B24  1  0.41014337  0.08985663  0.00000000  1.0
  B  B25  1  0.58985663  0.91014337  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.15776012  1.0
  B  B27  1  0.00000000  0.00000000  0.84223988  1.0
  B  B28  1  0.50000000  0.50000000  0.84223988  1.0
  B  B29  1  0.50000000  0.50000000  0.15776012  1.0

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