TiAg3Cl8
Alexandria ALEXAlex-ID: agm071551007 · Space group: P4_332 (#212)
Basic Information
Formula
TiAg3Cl8
Alex-ID
agm071551007
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,695.71
ų
Cell a
13.9174
Å
Cell b
13.9174
Å
Cell c
13.9174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiAg3Cl8
Ti
4.00 · 8.3%
Ag
12.00 · 25.0%
Cl
32.00 · 66.7%
Energy & Stability
Energy above hull
0.1015
eV/atom
Formation energy
-1.1963
eV/atom
Corrected total energy
-163.3407
eV
Raw total energy
-163.3407
eV
Electronic Structure
Indirect band gap
0.0578
eV
Direct band gap
0.0578
eV
DOS at Fermi level
49.9815
Total magnetisation
3.9410
μB
Additional Information
Prototype ID
AB3C8_883_spg212
Decomposition
Ag3Cl4 TiCl4
Computed at
2024-09-12 00:53:38.046519
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: agm071551007).
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 agm071551007
data_agm071551007
_cell_length_a 13.91738
_cell_length_b 13.91738
_cell_length_c 13.91738
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2695.70796
_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 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
Ag1 Ag 0.12500 0.78519 0.46481 1.00000
Ag2 Ag 0.37500 0.21481 0.96481 1.00000
Ag3 Ag 0.87500 0.28519 0.03519 1.00000
Ag4 Ag 0.62500 0.71481 0.53519 1.00000
Ag5 Ag 0.46481 0.12500 0.78519 1.00000
Ag6 Ag 0.96481 0.37500 0.21481 1.00000
Ag7 Ag 0.03519 0.87500 0.28519 1.00000
Ag8 Ag 0.53519 0.62500 0.71481 1.00000
Ag9 Ag 0.78519 0.46481 0.12500 1.00000
Ag10 Ag 0.21481 0.96481 0.37500 1.00000
Ag11 Ag 0.28519 0.03519 0.87500 1.00000
Ag12 Ag 0.71481 0.53519 0.62500 1.00000
Cl1 Cl 0.54666 0.54666 0.54666 1.00000
Cl2 Cl 0.95334 0.45334 0.04666 1.00000
Cl3 Cl 0.45334 0.04666 0.95334 1.00000
Cl4 Cl 0.04666 0.95334 0.45334 1.00000
Cl5 Cl 0.79666 0.29666 0.20334 1.00000
Cl6 Cl 0.70334 0.70334 0.70334 1.00000
Cl7 Cl 0.29666 0.20334 0.79666 1.00000
Cl8 Cl 0.20334 0.79666 0.29666 1.00000
Cl9 Cl 0.00342 0.01743 0.17656 1.00000
Cl10 Cl 0.49658 0.98257 0.67656 1.00000
Cl11 Cl 0.99658 0.51743 0.32344 1.00000
Cl12 Cl 0.50342 0.48257 0.82344 1.00000
Cl13 Cl 0.17656 0.00342 0.01743 1.00000
Cl14 Cl 0.67656 0.49658 0.98257 1.00000
Cl15 Cl 0.32344 0.99658 0.51743 1.00000
Cl16 Cl 0.82344 0.50342 0.48257 1.00000
Cl17 Cl 0.01743 0.17656 0.00342 1.00000
Cl18 Cl 0.98257 0.67656 0.49658 1.00000
Cl19 Cl 0.51743 0.32344 0.99658 1.00000
Cl20 Cl 0.48257 0.82344 0.50342 1.00000
Cl21 Cl 0.26743 0.75342 0.57344 1.00000
Cl22 Cl 0.23257 0.24658 0.07344 1.00000
Cl23 Cl 0.76743 0.74658 0.42656 1.00000
Cl24 Cl 0.73257 0.25342 0.92656 1.00000
Cl25 Cl 0.25342 0.92656 0.73257 1.00000
Cl26 Cl 0.74658 0.42656 0.76743 1.00000
Cl27 Cl 0.24658 0.07344 0.23257 1.00000
Cl28 Cl 0.75342 0.57344 0.26743 1.00000
Cl29 Cl 0.42656 0.76743 0.74658 1.00000
Cl30 Cl 0.92656 0.73257 0.25342 1.00000
Cl31 Cl 0.57344 0.26743 0.75342 1.00000
Cl32 Cl 0.07344 0.23257 0.24658 1.00000
