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AcTa2GaO8

Alexandria ALEX

Alex-ID: agm004901445 · Space group: C2/m (#12)

Basic Information

Formula
AcTa2GaO8
Alex-ID
agm004901445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.63
ų
Cell a
4.9631
Å
Cell b
4.9631
Å
Cell c
6.8190
Å
α angle
88.40
°
β angle
88.39
°
γ angle
83.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTa2GaO8
Ac
1.00 · 8.3%
Ta
2.00 · 16.7%
Ga
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-3.1215
eV/atom
Corrected total energy
-107.9672
eV
Raw total energy
-102.3489
eV

Electronic Structure

Indirect band gap
3.0095
eV
Direct band gap
3.0095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

AcTaO4 AcTa3O9 Ga2O3

Computed at

2023-01-03 02:43:55.184280

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: agm004901445).

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 agm004901445
data_agm004901445
_cell_length_a     4.96312
_cell_length_b     4.96305
_cell_length_c     6.81902
_cell_angle_alpha  88.39949
_cell_angle_beta   88.39465
_cell_angle_gamma  83.08260
_cell_volume       166.62846
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.46309 0.46299 0.77568 1.00000
  Ta2 Ta 0.53691 0.53701 0.22432 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19411 0.77453 0.20479 1.00000
  O2 O 0.69212 0.69249 0.00282 1.00000
  O3 O 0.77493 0.19449 0.20478 1.00000
  O4 O 0.80589 0.22547 0.79521 1.00000
  O5 O 0.30788 0.30751 0.99718 1.00000
  O6 O 0.22507 0.80551 0.79522 1.00000
  O7 O 0.66702 0.66762 0.45866 1.00000
  O8 O 0.33298 0.33238 0.54134 1.00000
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