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Y2TlO

Alexandria ALEX

Alex-ID: agm005688043 · Space group: P4/nmm (#129)

Basic Information

Formula
Y2TlO
Alex-ID
agm005688043
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
181.75
ų
Cell a
4.5414
Å
Cell b
4.5414
Å
Cell c
8.8125
Å
α angle
90.10
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TlO
Y
4.00 · 50.0%
Tl
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-1.7959
eV/atom
Corrected total energy
-54.8686
eV
Raw total energy
-53.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.2363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_61_spg129

Decomposition

Y5Tl3 Y5Tl4 Y2O3

Computed at

2023-07-13 06:09:17.397348

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: agm005688043).

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 agm005688043
data_agm005688043
_cell_length_a     4.54136
_cell_length_b     4.54136
_cell_length_c     8.81249
_cell_angle_alpha  90.09686
_cell_angle_beta   90.09686
_cell_angle_gamma  90.00006
_cell_volume       181.74750
_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
  Y1 Y 0.75086 0.75086 0.83013 1.00000
  Y2 Y 0.74996 0.25004 0.50000 1.00000
  Y3 Y 0.24914 0.24914 0.16987 1.00000
  Y4 Y 0.25004 0.74996 0.50000 1.00000
  Tl1 Tl 0.25095 0.25095 0.80287 1.00000
  Tl2 Tl 0.74905 0.74905 0.19713 1.00000
  O1 O 0.24964 0.24964 0.42983 1.00000
  O2 O 0.75036 0.75036 0.57017 1.00000
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