TbGeAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019278 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

TbGeAu

MP-ID

mp-1019278

Elements

Sites

Density

11.3218

g/cm³

Volume

125.70

Å³

Cell a

4.4263

Cell b

4.4261

Cell c

7.4091

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
24.02	3.7045	7.0	(0,0,0,2)
26.17	3.4046	32.5	(1,0,-1,1)
26.18	3.4045	16.2	(0,1,-1,1)
33.64	2.6638	100.0	(1,0,-1,2)
33.65	2.6638	50.0	(0,1,-1,2)
40.77	2.2131	34.9	(2,-1,-1,0)
40.77	2.2131	34.9	(1,1,-2,0)
40.77	2.2131	34.9	(1,-2,1,0)
43.60	2.0761	19.1	(1,0,-1,3)
43.60	2.0761	9.5	(0,1,-1,3)
47.88	1.8999	2.4	(2,-1,-1,2)
47.88	1.8999	4.7	(1,1,-2,2)
49.10	1.8555	6.2	(2,0,-2,1)
49.10	1.8555	3.1	(0,2,-2,1)
49.19	1.8523	12.4	(0,0,0,4)
53.86	1.7023	26.4	(2,0,-2,2)
53.86	1.7022	13.2	(0,2,-2,2)
55.06	1.6678	2.3	(1,0,-1,4)
55.06	1.6678	1.1	(0,1,-1,4)
61.21	1.5141	3.5	(2,0,-2,3)
61.21	1.5141	3.5	(2,-2,0,3)
61.22	1.5141	3.5	(0,2,-2,3)
65.66	1.4219	2.7	(3,-1,-2,1)
65.67	1.4219	1.3	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.83423

eV/atom

Energy/atom

-5.01249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8372

eV/atom

Volume/atom

20.95

Å³

c/a Ratio

1.6739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.2149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5947

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.742

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmips aaadswjh aaaeltsu aaaeuist aaafjisj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019278

Reference Citation

The crystal structure and related material properties of TbGeAu were obtained from the Materials Project database (MP-ID: mp-1019278, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TbGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42625909
_cell_length_b   4.42610504
_cell_length_c   7.40908172
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00114382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbGeAu
_chemical_formula_sum   'Tb2 Ge2 Au2'
_cell_volume   125.70384399
_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  -0.00000744  -0.00001688  0.74923526  1.0
  Tb  Tb1  1  0.00000744  0.00001688  0.24923526  1.0
  Ge  Ge2  1  0.66667637  0.33335373  0.95749785  1.0
  Ge  Ge3  1  0.33332363  0.66664627  0.45749785  1.0
  Au  Au4  1  0.66664430  0.33328859  0.53326589  1.0
  Au  Au5  1  0.33335570  0.66671141  0.03326589  1.0

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