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YThGa6

Alexandria ALEX

Alex-ID: agm005740697 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
YThGa6
Alex-ID
agm005740697
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
162.67
ų
Cell a
4.6203
Å
Cell b
6.3758
Å
Cell c
6.3758
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThGa6
Y
1.00 · 12.5%
Th
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-36.2973
eV
Raw total energy
-36.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

YGa3 ThGa3

Computed at

2023-07-24 21:00:29.075247

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: agm005740697).

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 agm005740697
data_agm005740697
_cell_length_a     4.62032
_cell_length_b     6.37584
_cell_length_c     6.37584
_cell_angle_alpha  119.99402
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.66845
_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
  Y1 Y 0.00000 0.08337 0.91663 1.00000
  Th1 Th 0.50000 0.41653 0.58347 1.00000
  Ga1 Ga 0.00000 0.03537 0.39268 1.00000
  Ga2 Ga 0.00000 0.60732 0.96463 1.00000
  Ga3 Ga 0.00000 0.60713 0.39287 1.00000
  Ga4 Ga 0.50000 0.45663 0.10341 1.00000
  Ga5 Ga 0.50000 0.89659 0.54337 1.00000
  Ga6 Ga 0.50000 0.89675 0.10325 1.00000
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