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Th(U3Ga4)2

Alexandria ALEX

Alex-ID: agm072486567 · Space group: P-1 (#2)

Basic Information

Formula
Th(U3Ga4)2
Alex-ID
agm072486567
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.70
ų
Cell a
5.8042
Å
Cell b
7.7344
Å
Cell c
8.0642
Å
α angle
67.46
°
β angle
72.05
°
γ angle
75.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(U3Ga4)2
Th
1.00 · 6.7%
U
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-100.8399
eV
Raw total energy
-100.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
25.5947
Total magnetisation
-0.2586
μB

Additional Information

Prototype ID

AB6C8_381_spg148

Decomposition

UGa ThGa2

Computed at

2024-10-06 09:33:20.199833

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072486567).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072486567
data_agm072486567
_cell_length_a     5.80424
_cell_length_b     7.73442
_cell_length_c     8.06419
_cell_angle_alpha  67.46282
_cell_angle_beta   72.05051
_cell_angle_gamma  75.74411
_cell_volume       314.69850
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  U1 U 0.62986 0.48980 0.68576 1.00000
  U2 U 0.42227 0.83418 0.60948 1.00000
  U3 U 0.78579 0.56276 0.33803 1.00000
  U4 U 0.37014 0.51020 0.31424 1.00000
  U5 U 0.57773 0.16582 0.39052 1.00000
  U6 U 0.21421 0.43724 0.66197 1.00000
  Ga1 Ga 0.85201 0.77093 0.78719 1.00000
  Ga2 Ga 0.14799 0.22907 0.21281 1.00000
  Ga3 Ga 0.45196 0.92984 0.18785 1.00000
  Ga4 Ga 0.00230 0.17432 0.57441 1.00000
  Ga5 Ga 0.19592 0.58961 0.97770 1.00000
  Ga6 Ga 0.54804 0.07016 0.81215 1.00000
  Ga7 Ga 0.99770 0.82568 0.42559 1.00000
  Ga8 Ga 0.80408 0.41039 0.02230 1.00000
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