Navigation

HEAS Data Platform · Materials Science Database

AcLaTeO2

Alexandria ALEX

Alex-ID: agm022360877 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcLaTeO2
Alex-ID
agm022360877
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.55
ų
Cell a
7.2935
Å
Cell b
4.3437
Å
Cell c
8.3950
Å
α angle
90.00
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaTeO2
Ac
2.00 · 20.0%
La
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-3.2555
eV/atom
Corrected total energy
-76.7427
eV
Raw total energy
-73.9335
eV

Electronic Structure

Indirect band gap
2.1861
eV
Direct band gap
2.3260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2137_spg11

Decomposition

La2TeO2 Ac2TeO2

Computed at

2025-01-15 14:54:25

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: agm022360877).

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 agm022360877
data_agm022360877
_cell_length_a     7.29347
_cell_length_b     4.34369
_cell_length_c     8.39501
_cell_angle_alpha  90.00000
_cell_angle_beta   106.84390
_cell_angle_gamma  90.00000
_cell_volume       254.54818
_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 0.81839 0.25000 0.57514 1.00000
  Ac2 Ac 0.18161 0.75000 0.42486 1.00000
  La1 La 0.83637 0.25000 0.08689 1.00000
  La2 La 0.16363 0.75000 0.91311 1.00000
  Te1 Te 0.44487 0.25000 0.74718 1.00000
  Te2 Te 0.55513 0.75000 0.25282 1.00000
  O1 O 0.99904 0.75000 0.11861 1.00000
  O2 O 0.00096 0.25000 0.88139 1.00000
  O3 O 0.98623 0.75000 0.62807 1.00000
  O4 O 0.01377 0.25000 0.37193 1.00000
Get direct link