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AcYTeO5

Alexandria ALEX

Alex-ID: agm005064153 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
AcYTeO5
Alex-ID
agm005064153
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
282.03
ų
Cell a
6.2415
Å
Cell b
6.2415
Å
Cell c
8.6120
Å
α angle
109.84
°
β angle
109.84
°
γ angle
99.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYTeO5
Ac
2.00 · 12.5%
Y
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-2.9402
eV/atom
Corrected total energy
-124.0522
eV
Raw total energy
-117.0292
eV

Electronic Structure

Indirect band gap
2.5653
eV
Direct band gap
2.7005
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Y6TeO12 Ac2TeO6 Te

Computed at

2022-07-13 05:24:05.252442

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: agm005064153).

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 agm005064153
data_agm005064153
_cell_length_a     6.24154
_cell_length_b     6.24154
_cell_length_c     8.61202
_cell_angle_alpha  109.83616
_cell_angle_beta   109.83616
_cell_angle_gamma  99.27050
_cell_volume       282.02845
_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 0.30923 0.69077 0.25000 1.00000
  Ac2 Ac 0.69077 0.30923 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.71360 0.28640 0.25000 1.00000
  Te2 Te 0.28640 0.71360 0.75000 1.00000
  O1 O 0.06181 0.93819 0.25000 1.00000
  O2 O 0.93819 0.06181 0.75000 1.00000
  O3 O 0.88208 0.34630 0.07811 1.00000
  O4 O 0.11792 0.65370 0.92189 1.00000
  O5 O 0.65370 0.11792 0.42189 1.00000
  O6 O 0.34630 0.88208 0.57811 1.00000
  O7 O 0.75790 0.61327 0.39456 1.00000
  O8 O 0.24210 0.38673 0.60544 1.00000
  O9 O 0.38673 0.24210 0.10544 1.00000
  O10 O 0.61327 0.75790 0.89456 1.00000
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