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Ac8TeO4

Alexandria ALEX

Alex-ID: agm098152736 · Space group: Pm (#6)

Basic Information

Formula
Ac8TeO4
Alex-ID
agm098152736
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
435.96
ų
Cell a
4.2144
Å
Cell b
10.7377
Å
Cell c
10.7439
Å
α angle
63.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TeO4
Ac
8.00 · 61.5%
Te
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-2.0270
eV/atom
Corrected total energy
-82.1930
eV
Raw total energy
-79.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
12.4969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1589_spg38

Decomposition

Ac2O3 Ac2TeO2 Ac

Computed at

2025-06-17 21:32:47

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: agm098152736).

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 agm098152736
data_agm098152736
_cell_length_a     4.21435
_cell_length_b     10.73769
_cell_length_c     10.74385
_cell_angle_alpha  63.72652
_cell_angle_beta   89.99554
_cell_angle_gamma  90.00269
_cell_volume       435.95810
_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 0.26912 0.10791 0.22801 1.00000
  Ac2 Ac 0.26937 0.75697 0.97123 1.00000
  Ac3 Ac 0.26927 0.72595 0.62820 1.00000
  Ac4 Ac 0.26919 0.40739 0.54465 1.00000
  Ac5 Ac 0.76929 0.74515 0.29782 1.00000
  Ac6 Ac 0.76923 0.42517 0.21574 1.00000
  Ac7 Ac 0.76912 0.37634 0.87348 1.00000
  Ac8 Ac 0.76935 0.04319 0.65455 1.00000
  Te1 Te 0.26899 0.09987 0.90213 1.00000
  O1 O 0.76935 0.70185 0.09426 1.00000
  O2 O 0.76916 0.22984 0.14643 1.00000
  O3 O 0.26917 0.46469 0.74370 1.00000
  O4 O 0.26939 0.91568 0.69980 1.00000
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