TiPCl7O
Alexandria ALEXAlex-ID: agm005258221 · Space group: Pbca (#61)
Basic Information
Formula
TiPCl7O
Alex-ID
agm005258221
Elements
4
Sites
80
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,494.61
ų
Cell a
13.1900
Å
Cell b
13.2971
Å
Cell c
14.2233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiPCl7O
Ti
8.00 · 10.0%
P
8.00 · 10.0%
Cl
56.00 · 70.0%
O
8.00 · 10.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8216
eV/atom
Corrected total energy
-362.0441
eV
Raw total energy
-356.4258
eV
Electronic Structure
Indirect band gap
2.6714
eV
Direct band gap
2.6751
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0009
μB
Additional Information
Prototype ID
ABCD7_13_spg61
Decomposition
TiPCl7O
Computed at
2023-04-20 23:10:07.588389
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: agm005258221).
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 agm005258221
data_agm005258221
_cell_length_a 13.19005
_cell_length_b 13.29708
_cell_length_c 14.22327
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2494.60739
_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 0.93681 0.86772 0.99731 1.00000
Ti2 Ti 0.06319 0.36772 0.50269 1.00000
Ti3 Ti 0.06319 0.13228 0.00269 1.00000
Ti4 Ti 0.56319 0.13228 0.49731 1.00000
Ti5 Ti 0.93681 0.63228 0.49731 1.00000
Ti6 Ti 0.56319 0.36772 0.99731 1.00000
Ti7 Ti 0.43681 0.86772 0.50269 1.00000
Ti8 Ti 0.43681 0.63228 0.00269 1.00000
P1 P 0.68548 0.06551 0.70997 1.00000
P2 P 0.18548 0.43449 0.29003 1.00000
P3 P 0.81452 0.56551 0.70997 1.00000
P4 P 0.81452 0.93449 0.20997 1.00000
P5 P 0.68548 0.43449 0.20997 1.00000
P6 P 0.31452 0.56551 0.79003 1.00000
P7 P 0.18548 0.06551 0.79003 1.00000
P8 P 0.31452 0.93449 0.29003 1.00000
Cl1 Cl 0.22627 0.16664 0.03184 1.00000
Cl2 Cl 0.77165 0.18437 0.73675 1.00000
Cl3 Cl 0.87946 0.97134 0.33086 1.00000
Cl4 Cl 0.40202 0.04877 0.54411 1.00000
Cl5 Cl 0.78140 0.95497 0.67928 1.00000
Cl6 Cl 0.77373 0.66664 0.46816 1.00000
Cl7 Cl 0.09798 0.54877 0.54411 1.00000
Cl8 Cl 0.12054 0.47134 0.16914 1.00000
Cl9 Cl 0.48700 0.72366 0.43586 1.00000
Cl10 Cl 0.51300 0.27634 0.56414 1.00000
Cl11 Cl 0.50490 0.16440 0.35282 1.00000
Cl12 Cl 0.48700 0.77634 0.93586 1.00000
Cl13 Cl 0.77165 0.31563 0.23675 1.00000
Cl14 Cl 0.01300 0.22366 0.43586 1.00000
Cl15 Cl 0.12054 0.02866 0.66914 1.00000
Cl16 Cl 0.27373 0.83336 0.53184 1.00000
Cl17 Cl 0.99510 0.83560 0.85282 1.00000
Cl18 Cl 0.21860 0.04503 0.32072 1.00000
Cl19 Cl 0.00490 0.33560 0.64718 1.00000
Cl20 Cl 0.72627 0.33336 0.96816 1.00000
Cl21 Cl 0.50490 0.33560 0.85282 1.00000
Cl22 Cl 0.59798 0.95123 0.45589 1.00000
Cl23 Cl 0.27373 0.66664 0.03184 1.00000
Cl24 Cl 0.22835 0.81563 0.26325 1.00000
Cl25 Cl 0.28140 0.95497 0.82072 1.00000
Cl26 Cl 0.98700 0.77634 0.56414 1.00000
Cl27 Cl 0.21860 0.45497 0.82072 1.00000
Cl28 Cl 0.22627 0.33336 0.53184 1.00000
Cl29 Cl 0.90202 0.04877 0.95589 1.00000
Cl30 Cl 0.22835 0.68437 0.76325 1.00000
Cl31 Cl 0.09798 0.95123 0.04411 1.00000
Cl32 Cl 0.77373 0.83336 0.96816 1.00000
Cl33 Cl 0.71860 0.45497 0.67928 1.00000
Cl34 Cl 0.78140 0.54503 0.17928 1.00000
Cl35 Cl 0.37946 0.52866 0.66914 1.00000
Cl36 Cl 0.49510 0.66440 0.14718 1.00000
Cl37 Cl 0.71860 0.04503 0.17928 1.00000
Cl38 Cl 0.87946 0.52866 0.83086 1.00000
Cl39 Cl 0.28140 0.54503 0.32072 1.00000
Cl40 Cl 0.72627 0.16664 0.46816 1.00000
Cl41 Cl 0.62054 0.47134 0.33086 1.00000
Cl42 Cl 0.99510 0.66440 0.35282 1.00000
Cl43 Cl 0.59798 0.54877 0.95589 1.00000
Cl44 Cl 0.37946 0.97134 0.16914 1.00000
Cl45 Cl 0.49510 0.83560 0.64718 1.00000
Cl46 Cl 0.00490 0.16440 0.14718 1.00000
Cl47 Cl 0.01300 0.27634 0.93586 1.00000
Cl48 Cl 0.72835 0.68437 0.73675 1.00000
Cl49 Cl 0.51300 0.22366 0.06414 1.00000
Cl50 Cl 0.98700 0.72366 0.06414 1.00000
Cl51 Cl 0.27165 0.31563 0.26325 1.00000
Cl52 Cl 0.90202 0.45123 0.45589 1.00000
Cl53 Cl 0.27165 0.18437 0.76325 1.00000
Cl54 Cl 0.72835 0.81563 0.23675 1.00000
Cl55 Cl 0.40202 0.45123 0.04411 1.00000
Cl56 Cl 0.62054 0.02866 0.83086 1.00000
O1 O 0.89151 0.91683 0.13559 1.00000
O2 O 0.60849 0.08317 0.63559 1.00000
O3 O 0.10849 0.08317 0.86441 1.00000
O4 O 0.89151 0.58317 0.63559 1.00000
O5 O 0.60849 0.41683 0.13559 1.00000
O6 O 0.39151 0.58317 0.86441 1.00000
O7 O 0.10849 0.41683 0.36441 1.00000
O8 O 0.39151 0.91683 0.36441 1.00000
