HfAg3(BrCl3)2
Alexandria ALEXAlex-ID: agm071480171 · Space group: P4_332 (#212)
Basic Information
Formula
HfAg3(BrCl3)2
Alex-ID
agm071480171
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,864.52
ų
Cell a
14.2020
Å
Cell b
14.2020
Å
Cell c
14.2020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfAg3(BrCl3)2
Hf
4.00 · 8.3%
Ag
12.00 · 25.0%
Br
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0489
eV/atom
Formation energy
-1.2195
eV/atom
Corrected total energy
-176.0396
eV
Raw total energy
-176.0396
eV
Electronic Structure
Indirect band gap
0.2218
eV
Direct band gap
0.2436
eV
DOS at Fermi level
37.2486
Total magnetisation
4.4007
μB
Additional Information
Prototype ID
AB2C3D6_644_spg212
Decomposition
Ag3(BrCl)2 HfCl4
Computed at
2024-09-11 20:13:45.495733
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: agm071480171).
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 agm071480171
data_agm071480171
_cell_length_a 14.20203
_cell_length_b 14.20203
_cell_length_c 14.20203
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2864.51538
_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
Hf1 Hf 0.12500 0.12500 0.12500 1.00000
Hf2 Hf 0.37500 0.87500 0.62500 1.00000
Hf3 Hf 0.87500 0.62500 0.37500 1.00000
Hf4 Hf 0.62500 0.37500 0.87500 1.00000
Ag1 Ag 0.12500 0.78583 0.46417 1.00000
Ag2 Ag 0.37500 0.21417 0.96417 1.00000
Ag3 Ag 0.87500 0.28583 0.03583 1.00000
Ag4 Ag 0.62500 0.71417 0.53583 1.00000
Ag5 Ag 0.46417 0.12500 0.78583 1.00000
Ag6 Ag 0.96417 0.37500 0.21417 1.00000
Ag7 Ag 0.03583 0.87500 0.28583 1.00000
Ag8 Ag 0.53583 0.62500 0.71417 1.00000
Ag9 Ag 0.78583 0.46417 0.12500 1.00000
Ag10 Ag 0.21417 0.96417 0.37500 1.00000
Ag11 Ag 0.28583 0.03583 0.87500 1.00000
Ag12 Ag 0.71417 0.53583 0.62500 1.00000
Br1 Br 0.54344 0.54344 0.54344 1.00000
Br2 Br 0.95656 0.45656 0.04344 1.00000
Br3 Br 0.45656 0.04344 0.95656 1.00000
Br4 Br 0.04344 0.95656 0.45656 1.00000
Br5 Br 0.79344 0.29344 0.20656 1.00000
Br6 Br 0.70656 0.70656 0.70656 1.00000
Br7 Br 0.29344 0.20656 0.79344 1.00000
Br8 Br 0.20656 0.79344 0.29344 1.00000
Cl1 Cl 0.00075 0.01517 0.17760 1.00000
Cl2 Cl 0.49925 0.98483 0.67760 1.00000
Cl3 Cl 0.99925 0.51517 0.32240 1.00000
Cl4 Cl 0.50075 0.48483 0.82240 1.00000
Cl5 Cl 0.17760 0.00075 0.01517 1.00000
Cl6 Cl 0.67760 0.49925 0.98483 1.00000
Cl7 Cl 0.32240 0.99925 0.51517 1.00000
Cl8 Cl 0.82240 0.50075 0.48483 1.00000
Cl9 Cl 0.01517 0.17760 0.00075 1.00000
Cl10 Cl 0.98483 0.67760 0.49925 1.00000
Cl11 Cl 0.51517 0.32240 0.99925 1.00000
Cl12 Cl 0.48483 0.82240 0.50075 1.00000
Cl13 Cl 0.26517 0.75075 0.57240 1.00000
Cl14 Cl 0.23483 0.24925 0.07240 1.00000
Cl15 Cl 0.76517 0.74925 0.42760 1.00000
Cl16 Cl 0.73483 0.25075 0.92760 1.00000
Cl17 Cl 0.25075 0.92760 0.73483 1.00000
Cl18 Cl 0.74925 0.42760 0.76517 1.00000
Cl19 Cl 0.24925 0.07240 0.23483 1.00000
Cl20 Cl 0.75075 0.57240 0.26517 1.00000
Cl21 Cl 0.42760 0.76517 0.74925 1.00000
Cl22 Cl 0.92760 0.73483 0.25075 1.00000
Cl23 Cl 0.57240 0.26517 0.75075 1.00000
Cl24 Cl 0.07240 0.23483 0.24925 1.00000
