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AcYTlO2

Alexandria ALEX

Alex-ID: agm005014759 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
AcYTlO2
Alex-ID
agm005014759
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
117.19
ų
Cell a
4.0769
Å
Cell b
4.0769
Å
Cell c
7.6172
Å
α angle
105.52
°
β angle
105.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYTlO2
Ac
1.00 · 20.0%
Y
1.00 · 20.0%
Tl
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.6513
eV/atom
Corrected total energy
-36.1108
eV
Raw total energy
-34.7062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
1.6965
Total magnetisation
0.8152
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

Ac3Tl5 AcTl Ac2TlO2 Y2O3

Computed at

2022-07-04 22:32:35.138982

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: agm005014759).

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 agm005014759
data_agm005014759
_cell_length_a     4.07687
_cell_length_b     4.07687
_cell_length_c     7.61725
_cell_angle_alpha  105.52196
_cell_angle_beta   105.52196
_cell_angle_gamma  90.00000
_cell_volume       117.18818
_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 0.16036 0.16036 0.32072 1.00000
  Y1 Y 0.82809 0.82809 0.65619 1.00000
  Tl1 Tl 0.49551 0.49551 0.99102 1.00000
  O1 O 0.75802 0.25802 0.51604 1.00000
  O2 O 0.25802 0.75802 0.51604 1.00000
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