Ti4AsSe5
Alexandria ALEXAlex-ID: agm003655419 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_220_spg12
TiAs2 Ti3Se4 TiSe2
2022-04-08 05:39:56.582195
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003655419).
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
@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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# CIF generated by HEAS from Alexandria entry agm003655419
data_agm003655419
_cell_length_a 3.59471
_cell_length_b 7.41013
_cell_length_c 8.08997
_cell_angle_alpha 100.84024
_cell_angle_beta 102.83655
_cell_angle_gamma 90.00000
_cell_volume 206.16274
_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 0.33253 0.92584 0.66507 1.00000
Ti2 Ti 0.99788 0.75834 0.99576 1.00000
Ti3 Ti 0.66747 0.07416 0.33493 1.00000
Ti4 Ti 0.00212 0.24166 0.00424 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.83526 0.67805 0.67053 1.00000
Se2 Se 0.83133 0.18175 0.66266 1.00000
Se3 Se 0.16867 0.81825 0.33734 1.00000
Se4 Se 0.50000 0.50000 0.00000 1.00000
Se5 Se 0.16474 0.32195 0.32947 1.00000
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