Ta3TiCl7O2
Alexandria ALEXAlex-ID: agm020170581 · Space group: C2/c (#15)
Basic Information
Formula
Ta3TiCl7O2
Alex-ID
agm020170581
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,202.65
ų
Cell a
9.7925
Å
Cell b
9.7925
Å
Cell c
12.7796
Å
α angle
86.38
°
β angle
93.62
°
γ angle
80.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta3TiCl7O2
Ta
12.00 · 23.1%
Ti
4.00 · 7.7%
Cl
28.00 · 53.8%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1202
eV/atom
Corrected total energy
-358.8367
eV
Raw total energy
-353.2184
eV
Electronic Structure
Indirect band gap
0.0495
eV
Direct band gap
0.0495
eV
DOS at Fermi level
10.7941
Total magnetisation
4.1262
μB
Additional Information
Prototype ID
AB2C3D7_16_spg15
Decomposition
Ta3TiCl7O2
Computed at
2024-12-28 20:57:33
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: agm020170581).
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 agm020170581
data_agm020170581
_cell_length_a 9.79251
_cell_length_b 9.79251
_cell_length_c 12.77963
_cell_angle_alpha 86.37997
_cell_angle_beta 93.62003
_cell_angle_gamma 80.43504
_cell_volume 1202.65300
_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
Ta1 Ta 0.44377 0.17155 0.39272 1.00000
Ta2 Ta 0.09568 0.36480 0.89442 1.00000
Ta3 Ta 0.33747 0.92597 0.43969 1.00000
Ta4 Ta 0.82845 0.55623 0.89272 1.00000
Ta5 Ta 0.07403 0.66253 0.93969 1.00000
Ta6 Ta 0.92597 0.33747 0.06031 1.00000
Ta7 Ta 0.55623 0.82845 0.60728 1.00000
Ta8 Ta 0.90432 0.63520 0.10558 1.00000
Ta9 Ta 0.17155 0.44377 0.10728 1.00000
Ta10 Ta 0.63520 0.90432 0.39442 1.00000
Ta11 Ta 0.66253 0.07403 0.56031 1.00000
Ta12 Ta 0.36480 0.09568 0.60558 1.00000
Ti1 Ti 0.10831 0.10831 0.25000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.89169 0.89169 0.75000 1.00000
Ti4 Ti 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.31763 0.28831 0.99867 1.00000
Cl2 Cl 0.61950 0.61950 0.75000 1.00000
Cl3 Cl 0.41837 0.91428 0.74895 1.00000
Cl4 Cl 0.63200 0.29807 0.45173 1.00000
Cl5 Cl 0.12645 0.89960 0.85361 1.00000
Cl6 Cl 0.29807 0.63200 0.04827 1.00000
Cl7 Cl 0.54452 0.21060 0.69596 1.00000
Cl8 Cl 0.38050 0.38050 0.25000 1.00000
Cl9 Cl 0.21060 0.54452 0.80404 1.00000
Cl10 Cl 0.97532 0.21470 0.38764 1.00000
Cl11 Cl 0.36800 0.70193 0.54827 1.00000
Cl12 Cl 0.78940 0.45548 0.19596 1.00000
Cl13 Cl 0.20650 0.20650 0.75000 1.00000
Cl14 Cl 0.21470 0.97532 0.11236 1.00000
Cl15 Cl 0.28831 0.31763 0.50133 1.00000
Cl16 Cl 0.10040 0.87355 0.35361 1.00000
Cl17 Cl 0.02468 0.78530 0.61236 1.00000
Cl18 Cl 0.71169 0.68237 0.49867 1.00000
Cl19 Cl 0.91428 0.41837 0.75105 1.00000
Cl20 Cl 0.58163 0.08572 0.25105 1.00000
Cl21 Cl 0.08572 0.58163 0.24895 1.00000
Cl22 Cl 0.89960 0.12645 0.64639 1.00000
Cl23 Cl 0.45548 0.78940 0.30404 1.00000
Cl24 Cl 0.87355 0.10040 0.14639 1.00000
Cl25 Cl 0.70193 0.36800 0.95173 1.00000
Cl26 Cl 0.78530 0.02468 0.88764 1.00000
Cl27 Cl 0.68237 0.71169 0.00133 1.00000
Cl28 Cl 0.79350 0.79350 0.25000 1.00000
O1 O 0.80093 0.98048 0.45878 1.00000
O2 O 0.01952 0.19907 0.95878 1.00000
O3 O 0.90448 0.72030 0.83096 1.00000
O4 O 0.72030 0.90448 0.66904 1.00000
O5 O 0.27970 0.09552 0.33096 1.00000
O6 O 0.98048 0.80093 0.04122 1.00000
O7 O 0.09552 0.27970 0.16904 1.00000
O8 O 0.19907 0.01952 0.54122 1.00000
