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YTlZnO4

Alexandria ALEX

Alex-ID: agm005061908 · Space group: Imma (#74)

Basic Information

Formula
YTlZnO4
Alex-ID
agm005061908
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
204.07
ų
Cell a
6.5244
Å
Cell b
6.6053
Å
Cell c
6.6053
Å
α angle
61.04
°
β angle
60.40
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTlZnO4
Y
2.00 · 14.3%
Tl
2.00 · 14.3%
Zn
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-2.1988
eV/atom
Corrected total energy
-90.6637
eV
Raw total energy
-85.0454
eV

Electronic Structure

Indirect band gap
0.6408
eV
Direct band gap
0.7441
eV
DOS at Fermi level
-0.2912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

Tl2O3 Y2O3 ZnO

Computed at

2022-07-16 10:05:39.881261

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: agm005061908).

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 agm005061908
data_agm005061908
_cell_length_a     6.52436
_cell_length_b     6.60534
_cell_length_c     6.60534
_cell_angle_alpha  61.04075
_cell_angle_beta   60.40473
_cell_angle_gamma  60.40473
_cell_volume       204.07317
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.61941 0.63059 0.13059 1.00000
  Zn2 Zn 0.38059 0.36941 0.86941 1.00000
  O1 O 0.75216 0.75181 0.74388 1.00000
  O2 O 0.24784 0.75612 0.74819 1.00000
  O3 O 0.75216 0.24388 0.25181 1.00000
  O4 O 0.24784 0.24819 0.25612 1.00000
  O5 O 0.23884 0.74833 0.24833 1.00000
  O6 O 0.76450 0.74833 0.24833 1.00000
  O7 O 0.23550 0.25167 0.75167 1.00000
  O8 O 0.76116 0.25167 0.75167 1.00000
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