Tb3(Th2Au5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292636 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Tb3(Th2Au5)2

MP-ID

mp-3292636

Elements

Sites

Density

14.2649

g/cm³

Volume

785.66

Å³

Cell a

8.8634

Cell b

8.8634

Cell c

10.4925

α Angle

90.00

β Angle

90.00

γ Angle

107.61

Space Group

Cmce

Point Group

mmm

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
12.37	7.1530	1.1	(1,-1,0)
16.90	5.2463	4.5	(0,0,2)
16.94	5.2340	4.5	(1,1,0)
21.00	4.2304	1.1	(1,-1,2)
21.00	4.2304	1.1	(1,-1,-2)
22.17	4.0102	1.8	(2,-1,1)
22.17	4.0102	1.8	(1,-2,1)
22.17	4.0101	1.8	(1,-2,-1)
22.17	4.0101	1.8	(2,-1,-1)
24.02	3.7054	1.3	(1,1,2)
24.02	3.7053	1.3	(1,1,-2)
30.24	2.9551	4.8	(2,-2,2)
30.24	2.9551	4.8	(2,-2,-2)
30.27	2.9529	5.5	(3,-1,0)
30.27	2.9529	5.5	(1,-3,0)
30.75	2.9080	7.7	(1,1,3)
30.75	2.9080	7.6	(1,1,-3)
31.42	2.8473	6.5	(2,1,2)
31.42	2.8473	6.5	(1,2,2)
31.42	2.8473	6.5	(1,2,-2)
31.42	2.8473	6.5	(2,1,-2)
32.89	2.7232	33.4	(2,-1,3)
32.89	2.7232	33.4	(1,-2,3)
32.89	2.7232	33.4	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-0.88581

eV/atom

Energy/atom

-53.44051

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.4405

eV/atom

Volume/atom

23.11

Å³

c/a Ratio

1.1838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0097

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

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.598%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6555

smaller = more stable mixing

VEC

8.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.652

Family

Au-rich Multi-Component

Matrix Element

Au · 0.588

Related Tasks

Related computation task IDs (1)

aaahfitw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292636

Reference Citation

The crystal structure and related material properties of Tb3(Th2Au5)2 were obtained from the Materials Project database (MP-ID: mp-3292636, 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_Tb3(Th2Au5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86340824
_cell_length_b   8.86340206
_cell_length_c   10.49253717
_cell_angle_alpha   90.00004725
_cell_angle_beta   89.99887918
_cell_angle_gamma   107.61225685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3(Th2Au5)2
_chemical_formula_sum   'Tb6 Th8 Au20'
_cell_volume   785.65525356
_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  0.50319723  0.00320046  0.25001837  1.0
  Tb  Tb1  1  0.99680193  0.49680168  0.74998065  1.0
  Tb  Tb2  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb3  1  0.00319807  0.50319832  0.25001935  1.0
  Tb  Tb4  1  0.49680277  0.99679954  0.74998163  1.0
  Tb  Tb5  1  0.50000000  0.50000000  0.50000000  1.0
  Th  Th6  1  0.69501805  0.30498634  0.00000183  1.0
  Th  Th7  1  0.19504184  0.80495154  0.50000038  1.0
  Th  Th8  1  0.80782059  0.80781733  0.30523285  1.0
  Th  Th9  1  0.30787082  0.30787843  0.19484779  1.0
  Th  Th10  1  0.80495816  0.19504846  0.49999962  1.0
  Th  Th11  1  0.30498195  0.69501366  0.99999817  1.0
  Th  Th12  1  0.69212918  0.69212157  0.80515221  1.0
  Th  Th13  1  0.19217941  0.19218267  0.69476715  1.0
  Au  Au14  1  0.14733005  0.43917914  0.49813488  1.0
  Au  Au15  1  0.89851202  0.89850395  0.59843912  1.0
  Au  Au16  1  0.56082199  0.85267138  0.50186337  1.0
  Au  Au17  1  0.86001158  0.14977568  0.20775635  1.0
  Au  Au18  1  0.36001353  0.64974005  0.29229002  1.0
  Au  Au19  1  0.64974128  0.36002046  0.29228967  1.0
  Au  Au20  1  0.39851921  0.39853112  0.90152720  1.0
  Au  Au21  1  0.93917000  0.64728381  0.00185604  1.0
  Au  Au22  1  0.35025872  0.63997954  0.70771033  1.0
  Au  Au23  1  0.35271050  0.06083725  0.99814037  1.0
  Au  Au24  1  0.60148079  0.60146888  0.09847280  1.0
  Au  Au25  1  0.64728950  0.93916275  0.00185963  1.0
  Au  Au26  1  0.10148798  0.10149605  0.40156088  1.0
  Au  Au27  1  0.63998647  0.35025995  0.70770998  1.0
  Au  Au28  1  0.13998842  0.85022432  0.79224365  1.0
  Au  Au29  1  0.06083000  0.35271619  0.99814396  1.0
  Au  Au30  1  0.85266995  0.56082086  0.50186512  1.0
  Au  Au31  1  0.14976314  0.85998659  0.20774375  1.0
  Au  Au32  1  0.43917801  0.14732862  0.49813663  1.0
  Au  Au33  1  0.85023686  0.14001341  0.79225625  1.0

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