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ThAlGa4

Alexandria ALEX

Alex-ID: agm002329324 · Space group: P2_1/m (#11)

Basic Information

Formula
ThAlGa4
Alex-ID
agm002329324
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.17
ų
Cell a
4.5718
Å
Cell b
6.2941
Å
Cell c
8.5612
Å
α angle
90.00
°
β angle
100.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlGa4
Ga
8.00 · 66.7%
Th
2.00 · 16.7%
Al
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.2777
eV/atom
Corrected total energy
-49.9033
eV
Raw total energy
-49.9033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

AlGa4 Al19Ga ThGa3

Computed at

2019-02-25 20:25:29

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: agm002329324).

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 agm002329324
data_agm002329324
_cell_length_a     4.57179
_cell_length_b     6.29413
_cell_length_c     8.56116
_cell_angle_alpha  90.00000
_cell_angle_beta   100.56837
_cell_angle_gamma  90.00000
_cell_volume       242.17224
_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
  Ga1 Ga 0.88100 0.04409 0.64461 1.00000
  Ga2 Ga 0.11900 0.95591 0.35539 1.00000
  Ga3 Ga 0.11900 0.54409 0.35539 1.00000
  Ga4 Ga 0.88100 0.45591 0.64461 1.00000
  Ga5 Ga 0.00000 0.50000 0.00000 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.44603 0.25000 0.86311 1.00000
  Ga8 Ga 0.55397 0.75000 0.13689 1.00000
  Th1 Th 0.43104 0.75000 0.78320 1.00000
  Th2 Th 0.56896 0.25000 0.21680 1.00000
  Al1 Al 0.35472 0.25000 0.56063 1.00000
  Al2 Al 0.64528 0.75000 0.43937 1.00000
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