Ta3TiBr7O2
Alexandria ALEXAlex-ID: agm019972082 · Space group: C2/c (#15)
Basic Information
Formula
Ta3TiBr7O2
Alex-ID
agm019972082
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,341.97
ų
Cell a
9.9993
Å
Cell b
9.9993
Å
Cell c
13.6364
Å
α angle
84.90
°
β angle
95.10
°
γ angle
83.30
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta3TiBr7O2
Ta
12.00 · 23.1%
Ti
4.00 · 7.7%
Br
28.00 · 53.8%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4894
eV/atom
Corrected total energy
-337.7660
eV
Raw total energy
-332.1477
eV
Electronic Structure
Indirect band gap
0.0281
eV
Direct band gap
0.0451
eV
DOS at Fermi level
8.9169
Total magnetisation
4.1246
μB
Additional Information
Prototype ID
AB2C3D7_16_spg15
Decomposition
Ta3TiBr7O2
Computed at
2024-12-10 06:13:20
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: agm019972082).
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 agm019972082
data_agm019972082
_cell_length_a 9.99935
_cell_length_b 9.99935
_cell_length_c 13.63645
_cell_angle_alpha 84.89699
_cell_angle_beta 95.10301
_cell_angle_gamma 83.29769
_cell_volume 1341.96513
_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 0.44891 0.16852 0.39601 1.00000
Ta2 Ta 0.09197 0.36999 0.90274 1.00000
Ta3 Ta 0.33282 0.92959 0.44226 1.00000
Ta4 Ta 0.83148 0.55109 0.89601 1.00000
Ta5 Ta 0.07041 0.66718 0.94226 1.00000
Ta6 Ta 0.92959 0.33282 0.05774 1.00000
Ta7 Ta 0.55109 0.83148 0.60399 1.00000
Ta8 Ta 0.90803 0.63001 0.09726 1.00000
Ta9 Ta 0.16852 0.44891 0.10399 1.00000
Ta10 Ta 0.63001 0.90803 0.40274 1.00000
Ta11 Ta 0.66718 0.07041 0.55774 1.00000
Ta12 Ta 0.36999 0.09197 0.59726 1.00000
Ti1 Ti 0.11857 0.11857 0.25000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.88143 0.88143 0.75000 1.00000
Ti4 Ti 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.32408 0.29405 0.00442 1.00000
Br2 Br 0.61154 0.61154 0.75000 1.00000
Br3 Br 0.41674 0.91026 0.74615 1.00000
Br4 Br 0.64804 0.30579 0.44968 1.00000
Br5 Br 0.12519 0.91371 0.85406 1.00000
Br6 Br 0.30579 0.64804 0.05032 1.00000
Br7 Br 0.55852 0.21482 0.68964 1.00000
Br8 Br 0.38846 0.38846 0.25000 1.00000
Br9 Br 0.21482 0.55852 0.81036 1.00000
Br10 Br 0.98242 0.22326 0.38435 1.00000
Br11 Br 0.35196 0.69421 0.55032 1.00000
Br12 Br 0.78518 0.44148 0.18964 1.00000
Br13 Br 0.21878 0.21878 0.75000 1.00000
Br14 Br 0.22326 0.98242 0.11565 1.00000
Br15 Br 0.29405 0.32408 0.49558 1.00000
Br16 Br 0.08629 0.87481 0.35406 1.00000
Br17 Br 0.01758 0.77674 0.61565 1.00000
Br18 Br 0.70595 0.67592 0.50442 1.00000
Br19 Br 0.91026 0.41674 0.75385 1.00000
Br20 Br 0.58326 0.08974 0.25385 1.00000
Br21 Br 0.08974 0.58326 0.24615 1.00000
Br22 Br 0.91371 0.12519 0.64594 1.00000
Br23 Br 0.44148 0.78518 0.31036 1.00000
Br24 Br 0.87481 0.08629 0.14594 1.00000
Br25 Br 0.69421 0.35196 0.94968 1.00000
Br26 Br 0.77674 0.01758 0.88435 1.00000
Br27 Br 0.67592 0.70595 0.99558 1.00000
Br28 Br 0.78122 0.78122 0.25000 1.00000
O1 O 0.79746 0.98211 0.46404 1.00000
O2 O 0.01789 0.20254 0.96404 1.00000
O3 O 0.90623 0.71670 0.83623 1.00000
O4 O 0.71670 0.90623 0.66377 1.00000
O5 O 0.28330 0.09377 0.33623 1.00000
O6 O 0.98211 0.79746 0.03596 1.00000
O7 O 0.09377 0.28330 0.16377 1.00000
O8 O 0.20254 0.01789 0.53596 1.00000
