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Ac4Te3O2

Alexandria ALEX

Alex-ID: agm005643437 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Te3O2
Alex-ID
agm005643437
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.37
ų
Cell a
4.3717
Å
Cell b
7.6185
Å
Cell c
9.1205
Å
α angle
70.89
°
β angle
76.13
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Te3O2
Ac
4.00 · 44.4%
Te
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.3851
eV/atom
Corrected total energy
-57.2415
eV
Raw total energy
-55.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
2.4664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

AcTe Ac2TeO2

Computed at

2023-06-27 19:44:42.154322

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: agm005643437).

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 agm005643437
data_agm005643437
_cell_length_a     4.37166
_cell_length_b     7.61846
_cell_length_c     9.12048
_cell_angle_alpha  70.89193
_cell_angle_beta   76.13342
_cell_angle_gamma  73.32681
_cell_volume       271.36961
_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 0.31276 0.25905 0.11544 1.00000
  Ac2 Ac 0.68724 0.74095 0.88456 1.00000
  Ac3 Ac 0.11887 0.17165 0.59060 1.00000
  Ac4 Ac 0.88113 0.82835 0.40940 1.00000
  Te1 Te 0.38992 0.50799 0.71218 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.61008 0.49201 0.28782 1.00000
  O1 O 0.30573 0.01139 0.37716 1.00000
  O2 O 0.69427 0.98861 0.62284 1.00000
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