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Ac(TeO3)2

Alexandria ALEX

Alex-ID: agm005653423 · Space group: Fdd2 (#43)

Basic Information

Formula
Ac(TeO3)2
Alex-ID
agm005653423
Elements
3
Sites
18
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
328.92
ų
Cell a
7.3421
Å
Cell b
7.3421
Å
Cell c
7.7658
Å
α angle
106.85
°
β angle
106.85
°
γ angle
112.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(TeO3)2
Ac
2.00 · 11.1%
Te
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-2.0985
eV/atom
Corrected total energy
-118.0548
eV
Raw total energy
-109.6274
eV

Electronic Structure

Indirect band gap
0.0858
eV
Direct band gap
0.1028
eV
DOS at Fermi level
8.3131
Total magnetisation
1.9061
μB

Additional Information

Prototype ID

AB2C6_1934_spg122

Decomposition

Ac2TeO6 TeO2

Computed at

2023-07-09 03:18:18.665461

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: agm005653423).

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 agm005653423
data_agm005653423
_cell_length_a     7.34209
_cell_length_b     7.34209
_cell_length_c     7.76583
_cell_angle_alpha  106.85306
_cell_angle_beta   106.85307
_cell_angle_gamma  112.74929
_cell_volume       328.92275
_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 0.49527 0.99527 0.50000 1.00000
  Ac2 Ac 0.24527 0.24527 1.00000 1.00000
  Te1 Te 0.77629 0.63046 0.51442 1.00000
  Te2 Te 0.11604 0.26188 0.48558 1.00000
  Te3 Te 0.88046 0.52629 0.01442 1.00000
  Te4 Te 0.51188 0.86604 0.98558 1.00000
  O1 O 0.51040 0.61627 0.37349 1.00000
  O2 O 0.24278 0.13691 0.62651 1.00000
  O3 O 0.86627 0.26040 0.87349 1.00000
  O4 O 0.38691 0.99278 0.12651 1.00000
  O5 O 0.12926 0.64420 0.25847 1.00000
  O6 O 0.38574 0.87079 0.74153 1.00000
  O7 O 0.89420 0.87926 0.75847 1.00000
  O8 O 0.12079 0.13574 0.24153 1.00000
  O9 O 0.66881 0.41122 0.59841 1.00000
  O10 O 0.81281 0.07040 0.40159 1.00000
  O11 O 0.66122 0.41881 0.09841 1.00000
  O12 O 0.32040 0.56281 0.90159 1.00000
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