Ti27P16
Alexandria ALEXAlex-ID: agm007755595 · Space group: Immm (#71)
Basic Information
Formula
Ti27P16
Alex-ID
agm007755595
Elements
2
Sites
43
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
630.65
ų
Cell a
13.8928
Å
Cell b
13.8928
Å
Cell c
13.8928
Å
α angle
165.97
°
β angle
102.91
°
γ angle
78.84
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti27P16
Ti
27.00 · 62.8%
P
16.00 · 37.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1422
eV/atom
Corrected total energy
-348.8369
eV
Raw total energy
-348.8369
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
25.4917
Total magnetisation
0.0025
μB
Additional Information
Prototype ID
A16B27_1_spg71
Decomposition
Ti27P16
Computed at
2025-03-09 06:10:24
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: agm007755595).
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 agm007755595
data_agm007755595
_cell_length_a 13.89275
_cell_length_b 13.89275
_cell_length_c 13.89275
_cell_angle_alpha 165.96818
_cell_angle_beta 102.90889
_cell_angle_gamma 78.83923
_cell_volume 630.65386
_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 0.51591 0.41997 0.09594 1.00000
Ti2 Ti 0.48409 0.58003 0.90406 1.00000
Ti3 Ti 0.67597 0.58003 0.09594 1.00000
Ti4 Ti 0.32403 0.41997 0.90406 1.00000
Ti5 Ti 0.71480 0.71480 0.00000 1.00000
Ti6 Ti 0.28520 0.28520 0.00000 1.00000
Ti7 Ti 0.85373 0.85373 0.00000 1.00000
Ti8 Ti 0.14627 0.14627 0.00000 1.00000
Ti9 Ti 0.08423 0.00000 0.08423 1.00000
Ti10 Ti 0.91577 0.00000 0.91577 1.00000
Ti11 Ti 0.50000 0.00000 0.50000 1.00000
Ti12 Ti 0.03345 0.21739 0.81605 1.00000
Ti13 Ti 0.96655 0.78261 0.18395 1.00000
Ti14 Ti 0.59866 0.78261 0.81605 1.00000
Ti15 Ti 0.40134 0.21739 0.18395 1.00000
Ti16 Ti 0.82143 0.07257 0.74886 1.00000
Ti17 Ti 0.17857 0.92743 0.25114 1.00000
Ti18 Ti 0.67630 0.92743 0.74886 1.00000
Ti19 Ti 0.32370 0.07257 0.25114 1.00000
Ti20 Ti 0.81315 0.18175 0.63140 1.00000
Ti21 Ti 0.18685 0.81825 0.36860 1.00000
Ti22 Ti 0.44965 0.81825 0.63140 1.00000
Ti23 Ti 0.55035 0.18175 0.36860 1.00000
Ti24 Ti 0.02346 0.39160 0.63186 1.00000
Ti25 Ti 0.97654 0.60840 0.36814 1.00000
Ti26 Ti 0.24025 0.60840 0.63186 1.00000
Ti27 Ti 0.75975 0.39160 0.36814 1.00000
P1 P 0.64070 0.00000 0.64070 1.00000
P2 P 0.35930 0.00000 0.35930 1.00000
P3 P 0.19108 0.50000 0.69108 1.00000
P4 P 0.80892 0.50000 0.30892 1.00000
P5 P 0.05975 0.55975 0.50000 1.00000
P6 P 0.94025 0.44025 0.50000 1.00000
P7 P 0.37714 0.87714 0.50000 1.00000
P8 P 0.62286 0.12286 0.50000 1.00000
P9 P 0.11221 0.34167 0.77055 1.00000
P10 P 0.88779 0.65833 0.22945 1.00000
P11 P 0.42888 0.65833 0.77055 1.00000
P12 P 0.57112 0.34167 0.22945 1.00000
P13 P 0.86072 0.28538 0.57534 1.00000
P14 P 0.13928 0.71462 0.42466 1.00000
P15 P 0.28996 0.71462 0.57534 1.00000
P16 P 0.71004 0.28538 0.42466 1.00000
