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HEAS Data Platform · Materials Science Database

AcAlTeO5

Alexandria ALEX

Alex-ID: agm005065124 · Space group: C2/c (#15)

Basic Information

Formula
AcAlTeO5
Alex-ID
agm005065124
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.48
ų
Cell a
5.7892
Å
Cell b
5.7892
Å
Cell c
8.4088
Å
α angle
110.19
°
β angle
110.19
°
γ angle
97.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlTeO5
Ac
2.00 · 12.5%
Al
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
-2.6748
eV/atom
Corrected total energy
-114.3703
eV
Raw total energy
-107.3474
eV

Electronic Structure

Indirect band gap
2.1160
eV
Direct band gap
2.2498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_190_spg15

Decomposition

AcAlO3 AcAlTeO6 Te

Computed at

2022-07-12 22:27:12.685979

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: agm005065124).

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 agm005065124
data_agm005065124
_cell_length_a     5.78920
_cell_length_b     5.78920
_cell_length_c     8.40882
_cell_angle_alpha  110.18910
_cell_angle_beta   110.18910
_cell_angle_gamma  97.21526
_cell_volume       238.48240
_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 0.30883 0.69117 0.25000 1.00000
  Ac2 Ac 0.69117 0.30883 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.73334 0.26666 0.25000 1.00000
  Te2 Te 0.26666 0.73334 0.75000 1.00000
  O1 O 0.02155 0.97845 0.25000 1.00000
  O2 O 0.97845 0.02155 0.75000 1.00000
  O3 O 0.89791 0.30326 0.05926 1.00000
  O4 O 0.10209 0.69674 0.94074 1.00000
  O5 O 0.69674 0.10209 0.44074 1.00000
  O6 O 0.30326 0.89791 0.55926 1.00000
  O7 O 0.78315 0.63752 0.38015 1.00000
  O8 O 0.21685 0.36248 0.61985 1.00000
  O9 O 0.36248 0.21685 0.11985 1.00000
  O10 O 0.63752 0.78315 0.88015 1.00000
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