ThAu

Traditional Materials TRA

MP-ID: mp-1018175 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThAu

MP-ID

mp-1018175

Elements

Sites

Density

13.6464

g/cm³

Volume

104.41

Å³

Cell a

3.8797

Cell b

4.6052

Cell c

6.1571

α Angle

90.00

β Angle

71.64

γ Angle

90.00

Space Group

Cmcm

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
15.16	5.8435	4.0	(0,0,1)
24.17	3.6821	2.2	(1,0,0)
24.61	3.6170	3.0	(0,1,1)
30.60	2.9218	24.1	(0,0,2)
31.10	2.8759	100.0	(1,1,0)
32.57	2.7490	15.8	(1,0,-1)
32.57	2.7490	15.8	(1,0,2)
36.42	2.4671	41.8	(0,1,2)
38.13	2.3604	59.6	(1,1,-1)
39.12	2.3026	32.8	(0,2,0)
45.29	2.0021	4.7	(1,0,-2)
46.83	1.9398	19.8	(2,0,1)
49.65	1.8361	3.5	(1,1,-2)
50.46	1.8085	12.3	(0,2,2)
50.90	1.7940	6.1	(0,1,3)
51.79	1.7652	17.7	(1,2,-1)
56.98	1.6161	8.6	(2,0,-1)
60.36	1.5336	8.8	(1,0,-3)
60.36	1.5336	8.8	(1,0,4)
60.74	1.5249	9.7	(2,1,-1)
60.74	1.5249	9.7	(2,1,3)
61.36	1.5109	3.8	(1,2,-2)
62.62	1.4836	16.9	(2,2,1)
65.93	1.4169	12.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.61527

eV/atom

Energy/atom

-5.95914

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-62.7156

eV/atom

Volume/atom

26.10

Å³

c/a Ratio

1.5870

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

Th · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Th · 0.500

Related Tasks

Related computation task IDs (5)

aaacitra aaaemrzl aaaeulyr aaafaulu aaafxhfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018175

Reference Citation

The crystal structure and related material properties of ThAu were obtained from the Materials Project database (MP-ID: mp-1018175, 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_ThAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87966839
_cell_length_b   4.60523425
_cell_length_c   6.15709654
_cell_angle_alpha   90.00000000
_cell_angle_beta   71.63577136
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAu
_chemical_formula_sum   'Th2 Au2'
_cell_volume   104.40513661
_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  0.14796036  0.75000000  0.70407728  1.0
  Th  Th1  1  0.85203964  0.25000000  0.29592272  1.0
  Au  Au2  1  0.42216937  0.75000000  0.15566025  1.0
  Au  Au3  1  0.57783063  0.25000000  0.84433975  1.0

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