ThGa

Traditional Materials TRA

MP-ID: mp-30669 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ThGa

MP-ID

mp-30669

Elements

Sites

Density

9.7120

g/cm³

Volume

412.76

Å³

Cell a

4.1331

Cell b

6.0738

Cell c

16.4423

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
18.16	4.8852	1.8	(0,1,2)
21.62	4.1106	13.0	(0,0,4)
21.84	4.0690	7.1	(0,1,3)
26.08	3.4170	15.2	(1,1,0)
26.18	3.4042	14.4	(0,1,4)
26.65	3.3455	40.2	(1,1,1)
28.28	3.1553	55.7	(1,1,2)
30.68	2.9145	99.2	(1,0,4)
30.84	2.8996	47.9	(1,1,3)
30.92	2.8918	26.2	(0,1,5)
31.40	2.8487	100.0	(0,2,2)
34.12	2.6277	31.3	(1,1,4)
35.95	2.4979	32.9	(0,1,6)
37.97	2.3694	17.8	(1,1,5)
38.38	2.3456	72.1	(1,2,2)
41.21	2.1908	22.8	(0,1,7)
42.28	2.1378	4.6	(1,1,6)
43.81	2.0665	38.6	(2,0,0)
46.65	1.9469	11.9	(0,1,8)
49.36	1.8464	3.3	(2,0,4)
49.47	1.8425	1.8	(2,1,3)
49.53	1.8403	15.9	(1,0,8)
49.97	1.8254	31.5	(1,2,6)
50.18	1.8182	5.8	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.60909

eV/atom

Energy/atom

-43.06811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.0681

eV/atom

Volume/atom

25.80

Å³

c/a Ratio

3.9782

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1086

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007530

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)

aaadnnqz aaadtgdx aaaeljjv aaaeskis aaafobii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30669

Reference Citation

The crystal structure and related material properties of ThGa were obtained from the Materials Project database (MP-ID: mp-30669, 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_ThGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13308883
_cell_length_b   6.07374853
_cell_length_c   16.44232251
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGa
_chemical_formula_sum   'Th8 Ga8'
_cell_volume   412.75724862
_cell_formula_units_Z   8
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  0.25000000  0.48709307  0.28624295  1.0
  Th  Th1  1  0.75000000  0.51290693  0.71375705  1.0
  Th  Th2  1  0.75000000  0.98709307  0.21375705  1.0
  Th  Th3  1  0.25000000  0.01290693  0.78624295  1.0
  Th  Th4  1  0.25000000  0.75004986  0.03613832  1.0
  Th  Th5  1  0.75000000  0.24995014  0.96386168  1.0
  Th  Th6  1  0.75000000  0.25004986  0.46386168  1.0
  Th  Th7  1  0.25000000  0.74995014  0.53613832  1.0
  Ga  Ga8  1  0.25000000  0.99427560  0.35707581  1.0
  Ga  Ga9  1  0.75000000  0.00572440  0.64292419  1.0
  Ga  Ga10  1  0.75000000  0.49427560  0.14292419  1.0
  Ga  Ga11  1  0.25000000  0.50572440  0.85707581  1.0
  Ga  Ga12  1  0.25000000  0.24605959  0.10689953  1.0
  Ga  Ga13  1  0.75000000  0.75394041  0.89310047  1.0
  Ga  Ga14  1  0.75000000  0.74605959  0.39310047  1.0
  Ga  Ga15  1  0.25000000  0.25394041  0.60689953  1.0

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