TiTlAsO5
Alexandria ALEXAlex-ID: agm003276901 · Space group: Pna2_1 (#33)
Basic Information
Formula
TiTlAsO5
Alex-ID
agm003276901
Elements
4
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
994.10
ų
Cell a
6.7545
Å
Cell b
10.9330
Å
Cell c
13.4617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiTlAsO5
Ti
8.00 · 12.5%
Tl
8.00 · 12.5%
As
8.00 · 12.5%
O
40.00 · 62.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3123
eV/atom
Corrected total energy
-465.6761
eV
Raw total energy
-437.5845
eV
Electronic Structure
Indirect band gap
2.7950
eV
Direct band gap
2.8341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD5_0_spg33
Decomposition
TiTlAsO5
Computed at
2022-05-20 04:10:56.398259
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: agm003276901).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003276901
data_agm003276901
_cell_length_a 6.75448
_cell_length_b 10.93298
_cell_length_c 13.46165
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 994.09763
_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
Ti1 Ti 0.26981 0.26300 0.25668 1.00000
Ti2 Ti 0.73019 0.76300 0.74332 1.00000
Ti3 Ti 0.23019 0.26300 0.75668 1.00000
Ti4 Ti 0.76981 0.76300 0.24332 1.00000
Ti5 Ti 0.50786 0.01698 0.12998 1.00000
Ti6 Ti 0.49214 0.51698 0.87002 1.00000
Ti7 Ti 0.99214 0.01698 0.62998 1.00000
Ti8 Ti 0.00786 0.51698 0.37002 1.00000
Tl1 Tl 0.20453 0.58512 0.10358 1.00000
Tl2 Tl 0.79547 0.08512 0.89642 1.00000
Tl3 Tl 0.29547 0.58512 0.60358 1.00000
Tl4 Tl 0.70453 0.08512 0.39642 1.00000
Tl5 Tl 0.78763 0.34108 0.11856 1.00000
Tl6 Tl 0.21237 0.84108 0.88144 1.00000
Tl7 Tl 0.71237 0.34108 0.61856 1.00000
Tl8 Tl 0.28763 0.84108 0.38144 1.00000
As1 As 0.01152 0.02416 0.18119 1.00000
As2 As 0.98848 0.52416 0.81881 1.00000
As3 As 0.48848 0.02416 0.68119 1.00000
As4 As 0.51152 0.52416 0.31881 1.00000
As5 As 0.33314 0.27417 0.00320 1.00000
As6 As 0.66686 0.77417 0.99680 1.00000
As7 As 0.16686 0.27417 0.50320 1.00000
As8 As 0.83314 0.77417 0.49680 1.00000
O1 O 0.04812 0.14441 0.26307 1.00000
O2 O 0.95188 0.64441 0.73693 1.00000
O3 O 0.45188 0.14441 0.76307 1.00000
O4 O 0.54812 0.64441 0.23693 1.00000
O5 O 0.45158 0.14898 0.22058 1.00000
O6 O 0.54842 0.64898 0.77942 1.00000
O7 O 0.04842 0.14898 0.72058 1.00000
O8 O 0.95158 0.64898 0.27942 1.00000
O9 O 0.50462 0.16067 0.01546 1.00000
O10 O 0.49538 0.66067 0.98454 1.00000
O11 O 0.99538 0.16067 0.51546 1.00000
O12 O 0.00462 0.66067 0.48454 1.00000
O13 O 0.30775 0.56312 0.38838 1.00000
O14 O 0.69225 0.06312 0.61162 1.00000
O15 O 0.19225 0.56312 0.88838 1.00000
O16 O 0.80775 0.06312 0.11162 1.00000
O17 O 0.04227 0.41180 0.49226 1.00000
O18 O 0.95773 0.91180 0.50774 1.00000
O19 O 0.45773 0.41180 0.99226 1.00000
O20 O 0.54227 0.91180 0.00774 1.00000
O21 O 0.32048 0.24971 0.40222 1.00000
O22 O 0.67952 0.74971 0.59778 1.00000
O23 O 0.17952 0.24971 0.90222 1.00000
O24 O 0.82048 0.74971 0.09778 1.00000
O25 O 0.21271 0.99465 0.10737 1.00000
O26 O 0.78729 0.49465 0.89263 1.00000
O27 O 0.28729 0.99465 0.60737 1.00000
O28 O 0.71271 0.49465 0.39263 1.00000
O29 O 0.46914 0.39852 0.24421 1.00000
O30 O 0.53086 0.89852 0.75579 1.00000
O31 O 0.03086 0.39852 0.74421 1.00000
O32 O 0.96914 0.89852 0.25579 1.00000
O33 O 0.06546 0.39926 0.28504 1.00000
O34 O 0.93454 0.89926 0.71496 1.00000
O35 O 0.43454 0.39926 0.78504 1.00000
O36 O 0.56546 0.89926 0.21496 1.00000
O37 O 0.18978 0.29021 0.10862 1.00000
O38 O 0.81022 0.79021 0.89138 1.00000
O39 O 0.31022 0.29021 0.60862 1.00000
O40 O 0.68978 0.79021 0.39138 1.00000
