Th3Au4

Traditional Materials TRA

MP-ID: mp-865377 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Th3Au4

MP-ID

mp-865377

Elements

Sites

Density

14.2492

g/cm³

Volume

345.87

Å³

Cell a

6.2849

Cell b

8.2425

Cell c

8.2448

α Angle

113.81

β Angle

104.71

γ Angle

104.73

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
29.39	3.0394	10.6	(2,-1,0)
29.39	3.0392	10.3	(2,0,-1)
29.39	3.0390	10.6	(2,-1,-1)
30.46	2.9343	37.5	(1,-2,2)
30.47	2.9338	3.1	(1,-1,2)
30.47	2.9335	3.2	(1,2,-2)
30.48	2.9327	37.7	(1,2,-1)
30.49	2.9323	37.4	(1,-1,-2)
30.49	2.9319	3.1	(1,-2,-1)
32.18	2.7817	10.9	(2,-2,0)
32.18	2.7816	10.8	(2,0,-2)
32.18	2.7815	10.9	(2,0,0)
33.18	2.7002	9.4	(1,1,-3)
33.19	2.6996	9.2	(1,-3,1)
33.20	2.6988	9.3	(1,1,1)
34.35	2.6105	1.3	(0,2,-3)
34.36	2.6100	100.0	(0,1,-3)
34.36	2.6098	99.7	(0,3,-2)
34.37	2.6089	1.2	(0,3,-1)
34.38	2.6086	1.3	(0,1,2)
34.38	2.6082	99.6	(0,2,1)
34.76	2.5806	78.9	(2,-2,1)
34.77	2.5804	8.6	(2,-1,1)
34.77	2.5802	8.5	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.66770

eV/atom

Energy/atom

-5.71586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-61.1362

eV/atom

Volume/atom

24.71

Å³

c/a Ratio

1.3119

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

Au · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Binary Alloy

Matrix Element

Au · 0.571

Related Tasks

Related computation task IDs (5)

aaachxny aaadrksr aaaemneh aaaetomb aaafwztb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865377

Reference Citation

The crystal structure and related material properties of Th3Au4 were obtained from the Materials Project database (MP-ID: mp-865377, 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_Th3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28485254
_cell_length_b   8.24252355
_cell_length_c   8.24481303
_cell_angle_alpha   113.81207409
_cell_angle_beta   104.70903174
_cell_angle_gamma   104.72624682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Au4
_chemical_formula_sum   'Th6 Au8'
_cell_volume   345.87417579
_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
  Th  Th0  1  0.40414209  0.37612256  0.11996643  1.0
  Th  Th1  1  0.28386352  0.87997097  0.25621699  1.0
  Th  Th2  1  0.97213070  0.25597869  0.37613548  1.0
  Th  Th3  1  0.02787030  0.74402131  0.62386452  1.0
  Th  Th4  1  0.71613648  0.12002903  0.74378401  1.0
  Th  Th5  1  0.59585791  0.62387744  0.88003357  1.0
  Au  Au6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Au  Au7  1  0.50000000  -0.00000000  0.00000000  1.0
  Au  Au8  1  0.92987485  0.49730843  0.16129780  1.0
  Au  Au9  1  0.76812199  0.83827987  0.33611930  1.0
  Au  Au10  1  0.56785065  0.33633767  0.49722530  1.0
  Au  Au11  1  0.43214935  0.66366233  0.50277570  1.0
  Au  Au12  1  0.23187801  0.16172013  0.66388070  1.0
  Au  Au13  1  0.07012515  0.50269157  0.83870320  1.0

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