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AcAlTeO6

Alexandria ALEX

Alex-ID: agm064530583 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AcAlTeO6
Alex-ID
agm064530583
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
124.82
ų
Cell a
5.1512
Å
Cell b
5.1512
Å
Cell c
5.4315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlTeO6
Ac
1.00 · 11.1%
Al
1.00 · 11.1%
Te
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8526
eV/atom
Corrected total energy
-66.4182
eV
Raw total energy
-62.2045
eV

Electronic Structure

Indirect band gap
3.1036
eV
Direct band gap
3.3445
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_711_spg1

Decomposition

AcAlTeO6

Computed at

2024-12-04 04:36:32

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: agm064530583).

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 agm064530583
data_agm064530583
_cell_length_a     5.15125
_cell_length_b     5.15125
_cell_length_c     5.43145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.81648
_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 0.66667 0.33333 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.33333 0.66667 0.50000 1.00000
  O1 O 0.04659 0.71582 0.29869 1.00000
  O2 O 0.66923 0.95341 0.29869 1.00000
  O3 O 0.28418 0.33077 0.29869 1.00000
  O4 O 0.66923 0.71582 0.70131 1.00000
  O5 O 0.04659 0.33077 0.70131 1.00000
  O6 O 0.28418 0.95341 0.70131 1.00000
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