TiH16C4(NCl3)2
Alexandria ALEXAlex-ID: agm005249633 · Space group: Pnnm (#58)
Basic Information
Formula
TiH16C4(NCl3)2
Alex-ID
agm005249633
Elements
5
Sites
58
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
807.50
ų
Cell a
7.9806
Å
Cell b
14.0149
Å
Cell c
7.2196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiH16C4(NCl3)2
Ti
2.00 · 3.4%
H
32.00 · 55.2%
C
8.00 · 13.8%
N
4.00 · 6.9%
Cl
12.00 · 20.7%
Energy & Stability
Energy above hull
0.0568
eV/atom
Formation energy
-0.7902
eV/atom
Corrected total energy
-285.9380
eV
Raw total energy
-285.9380
eV
Electronic Structure
Indirect band gap
2.2672
eV
Direct band gap
2.2672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D6E16_1_spg58
Decomposition
TiCl4 H4C H4NCl C
Computed at
2024-10-04 16:18:29
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: agm005249633).
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 agm005249633
data_agm005249633
_cell_length_a 7.98060
_cell_length_b 14.01493
_cell_length_c 7.21961
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 807.49593
_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 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
H1 H 0.12597 0.09640 0.61431 1.00000
H2 H 0.87403 0.90360 0.61431 1.00000
H3 H 0.62597 0.40360 0.88569 1.00000
H4 H 0.37403 0.59640 0.88569 1.00000
H5 H 0.87403 0.90360 0.38569 1.00000
H6 H 0.12597 0.09640 0.38569 1.00000
H7 H 0.37403 0.59640 0.11431 1.00000
H8 H 0.62597 0.40360 0.11431 1.00000
H9 H 0.39496 0.17559 0.62425 1.00000
H10 H 0.60504 0.82441 0.62425 1.00000
H11 H 0.89496 0.32441 0.87575 1.00000
H12 H 0.10504 0.67559 0.87575 1.00000
H13 H 0.60504 0.82441 0.37575 1.00000
H14 H 0.39496 0.17559 0.37575 1.00000
H15 H 0.10504 0.67559 0.12425 1.00000
H16 H 0.89496 0.32441 0.12425 1.00000
H17 H 0.39985 0.06456 0.50000 1.00000
H18 H 0.60015 0.93544 0.50000 1.00000
H19 H 0.89985 0.43544 0.00000 1.00000
H20 H 0.10015 0.56456 0.00000 1.00000
H21 H 0.95065 0.22219 0.50000 1.00000
H22 H 0.04935 0.77781 0.50000 1.00000
H23 H 0.45065 0.27781 0.00000 1.00000
H24 H 0.54935 0.72219 0.00000 1.00000
H25 H 0.12810 0.26962 0.62377 1.00000
H26 H 0.87190 0.73038 0.62377 1.00000
H27 H 0.62810 0.23038 0.87623 1.00000
H28 H 0.37190 0.76962 0.87623 1.00000
H29 H 0.87190 0.73038 0.37623 1.00000
H30 H 0.12810 0.26962 0.37623 1.00000
H31 H 0.37190 0.76962 0.12377 1.00000
H32 H 0.62810 0.23038 0.12377 1.00000
C1 C 0.35298 0.13787 0.50000 1.00000
C2 C 0.64702 0.86213 0.50000 1.00000
C3 C 0.85298 0.36213 0.00000 1.00000
C4 C 0.14702 0.63787 0.00000 1.00000
C5 C 0.08683 0.23110 0.50000 1.00000
C6 C 0.91317 0.76890 0.50000 1.00000
C7 C 0.58683 0.26890 0.00000 1.00000
C8 C 0.41317 0.73110 0.00000 1.00000
N1 N 0.16638 0.13490 0.50000 1.00000
N2 N 0.83362 0.86510 0.50000 1.00000
N3 N 0.66638 0.36510 0.00000 1.00000
N4 N 0.33362 0.63490 0.00000 1.00000
Cl1 Cl 0.17658 0.93716 0.23343 1.00000
Cl2 Cl 0.82342 0.06284 0.23343 1.00000
Cl3 Cl 0.67658 0.56284 0.26657 1.00000
Cl4 Cl 0.32342 0.43716 0.26657 1.00000
Cl5 Cl 0.82342 0.06284 0.76657 1.00000
Cl6 Cl 0.17658 0.93716 0.76657 1.00000
Cl7 Cl 0.32342 0.43716 0.73343 1.00000
Cl8 Cl 0.67658 0.56284 0.73343 1.00000
Cl9 Cl 0.84331 0.85692 0.00000 1.00000
Cl10 Cl 0.15669 0.14308 0.00000 1.00000
Cl11 Cl 0.34331 0.64308 0.50000 1.00000
Cl12 Cl 0.65669 0.35692 0.50000 1.00000
