TlAgO2
Alexandria ALEXAlex-ID: agm071242801 · Space group: P4_332 (#212)
Basic Information
Formula
TlAgO2
Alex-ID
agm071242801
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,016.96
ų
Cell a
10.0562
Å
Cell b
10.0562
Å
Cell c
10.0562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlAgO2
Tl
12.00 · 25.0%
Ag
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.3101
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-205.9647
eV
Raw total energy
-189.1098
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3703
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11073_spg212
Decomposition
TlAgO2
Computed at
2024-08-07 04:30:42.733399
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: agm071242801).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071242801
data_agm071242801
_cell_length_a 10.05622
_cell_length_b 10.05622
_cell_length_c 10.05622
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1016.96016
_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
Tl1 Tl 0.12500 0.62104 0.62896 1.00000
Tl2 Tl 0.37500 0.37896 0.12896 1.00000
Tl3 Tl 0.87500 0.12104 0.87104 1.00000
Tl4 Tl 0.62500 0.87896 0.37104 1.00000
Tl5 Tl 0.62896 0.12500 0.62104 1.00000
Tl6 Tl 0.12896 0.37500 0.37896 1.00000
Tl7 Tl 0.87104 0.87500 0.12104 1.00000
Tl8 Tl 0.37104 0.62500 0.87896 1.00000
Tl9 Tl 0.62104 0.62896 0.12500 1.00000
Tl10 Tl 0.37896 0.12896 0.37500 1.00000
Tl11 Tl 0.12104 0.87104 0.87500 1.00000
Tl12 Tl 0.87896 0.37104 0.62500 1.00000
Ag1 Ag 0.12500 0.00667 0.24333 1.00000
Ag2 Ag 0.37500 0.99333 0.74333 1.00000
Ag3 Ag 0.87500 0.50667 0.25667 1.00000
Ag4 Ag 0.62500 0.49333 0.75667 1.00000
Ag5 Ag 0.24333 0.12500 0.00667 1.00000
Ag6 Ag 0.74333 0.37500 0.99333 1.00000
Ag7 Ag 0.25667 0.87500 0.50667 1.00000
Ag8 Ag 0.75667 0.62500 0.49333 1.00000
Ag9 Ag 0.00667 0.24333 0.12500 1.00000
Ag10 Ag 0.99333 0.74333 0.37500 1.00000
Ag11 Ag 0.50667 0.25667 0.87500 1.00000
Ag12 Ag 0.49333 0.75667 0.62500 1.00000
O1 O 0.91098 0.58915 0.64460 1.00000
O2 O 0.58902 0.41085 0.14460 1.00000
O3 O 0.08902 0.08915 0.85540 1.00000
O4 O 0.41098 0.91085 0.35540 1.00000
O5 O 0.64460 0.91098 0.58915 1.00000
O6 O 0.14460 0.58902 0.41085 1.00000
O7 O 0.85540 0.08902 0.08915 1.00000
O8 O 0.35540 0.41098 0.91085 1.00000
O9 O 0.58915 0.64460 0.91098 1.00000
O10 O 0.41085 0.14460 0.58902 1.00000
O11 O 0.08915 0.85540 0.08902 1.00000
O12 O 0.91085 0.35540 0.41098 1.00000
O13 O 0.83915 0.66098 0.10540 1.00000
O14 O 0.66085 0.33902 0.60540 1.00000
O15 O 0.33915 0.83902 0.89460 1.00000
O16 O 0.16085 0.16098 0.39460 1.00000
O17 O 0.16098 0.39460 0.16085 1.00000
O18 O 0.83902 0.89460 0.33915 1.00000
O19 O 0.33902 0.60540 0.66085 1.00000
O20 O 0.66098 0.10540 0.83915 1.00000
O21 O 0.89460 0.33915 0.83902 1.00000
O22 O 0.39460 0.16085 0.16098 1.00000
O23 O 0.10540 0.83915 0.66098 1.00000
O24 O 0.60540 0.66085 0.33902 1.00000
