CaZr12B2I5Br23
Alexandria ALEXAlex-ID: agm010916385 · Space group: Pc (#7)
Basic Information
Formula
CaZr12B2I5Br23
Alex-ID
agm010916385
Elements
5
Sites
86
Space group
Pc (#7)
Crystal system
monoclinic
Volume
2,716.01
ų
Cell a
13.9059
Å
Cell b
13.9842
Å
Cell c
13.9682
Å
α angle
90.00
°
β angle
90.84
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaZr12B2I5Br23
Ca
2.00 · 2.3%
Zr
24.00 · 27.9%
B
4.00 · 4.7%
I
10.00 · 11.6%
Br
46.00 · 53.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3602
eV/atom
Corrected total energy
-445.3039
eV
Raw total energy
-445.3039
eV
Electronic Structure
Indirect band gap
1.0599
eV
Direct band gap
1.0599
eV
DOS at Fermi level
-0.2250
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D12E23_0_spg7
Decomposition
CaZr12B2I5Br23
Computed at
2024-12-16 07:24:29
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: agm010916385).
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 agm010916385
data_agm010916385
_cell_length_a 13.90587
_cell_length_b 13.98425
_cell_length_c 13.96819
_cell_angle_alpha 90.00000
_cell_angle_beta 90.84161
_cell_angle_gamma 90.00000
_cell_volume 2716.00512
_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
Ca1 Ca 0.22096 0.97024 0.71631 1.00000
Ca2 Ca 0.22096 0.02976 0.21631 1.00000
Zr1 Zr 0.94652 0.89555 0.56482 1.00000
Zr2 Zr 0.94652 0.10445 0.06482 1.00000
Zr3 Zr 0.92901 0.79085 0.35439 1.00000
Zr4 Zr 0.92901 0.20915 0.85439 1.00000
Zr5 Zr 0.84861 0.68074 0.54789 1.00000
Zr6 Zr 0.84861 0.31926 0.04789 1.00000
Zr7 Zr 0.65210 0.18784 0.54443 1.00000
Zr8 Zr 0.65210 0.81216 0.04443 1.00000
Zr9 Zr 0.56591 0.30178 0.34963 1.00000
Zr10 Zr 0.56591 0.69822 0.84963 1.00000
Zr11 Zr 0.55086 0.40189 0.56438 1.00000
Zr12 Zr 0.55086 0.59811 0.06438 1.00000
Zr13 Zr 0.45860 0.89210 0.93084 1.00000
Zr14 Zr 0.45860 0.10790 0.43084 1.00000
Zr15 Zr 0.44019 0.79183 0.14417 1.00000
Zr16 Zr 0.44019 0.20817 0.64417 1.00000
Zr17 Zr 0.35372 0.67885 0.95306 1.00000
Zr18 Zr 0.35372 0.32115 0.45306 1.00000
Zr19 Zr 0.14265 0.81176 0.45834 1.00000
Zr20 Zr 0.14265 0.18824 0.95834 1.00000
Zr21 Zr 0.06281 0.30177 0.15108 1.00000
Zr22 Zr 0.06281 0.69823 0.65108 1.00000
Zr23 Zr 0.04524 0.39968 0.93763 1.00000
Zr24 Zr 0.04524 0.60032 0.43763 1.00000
B1 B 0.99519 0.25358 0.00334 1.00000
B2 B 0.99519 0.74642 0.50334 1.00000
B3 B 0.50389 0.25555 0.49736 1.00000
B4 B 0.50389 0.74445 0.99736 1.00000
I1 I 0.86100 0.10991 0.63364 1.00000
I2 I 0.86100 0.89009 0.13364 1.00000
I3 I 0.63611 0.61028 0.63813 1.00000
I4 I 0.63611 0.38972 0.13813 1.00000
I5 I 0.35540 0.89779 0.35125 1.00000
I6 I 0.35540 0.10221 0.85125 1.00000
I7 I 0.13877 0.60935 0.86356 1.00000
I8 I 0.13877 0.39065 0.36356 1.00000
I9 I 0.01999 0.86959 0.76359 1.00000
I10 I 0.01999 0.13041 0.26359 1.00000
Br1 Br 0.97744 0.36720 0.75771 1.00000
Br2 Br 0.97744 0.63280 0.25771 1.00000
Br3 Br 0.90394 0.62153 0.72253 1.00000
Br4 Br 0.90394 0.37847 0.22253 1.00000
Br5 Br 0.86936 0.96568 0.40356 1.00000
Br6 Br 0.86936 0.03432 0.90356 1.00000
Br7 Br 0.88446 0.49669 0.97943 1.00000
Br8 Br 0.88446 0.50331 0.47943 1.00000
Br9 Br 0.77535 0.15844 0.12571 1.00000
Br10 Br 0.77535 0.84156 0.62571 1.00000
Br11 Br 0.75213 0.27700 0.88458 1.00000
Br12 Br 0.75213 0.72300 0.38458 1.00000
Br13 Br 0.74463 0.76926 0.88176 1.00000
Br14 Br 0.74463 0.23074 0.38176 1.00000
Br15 Br 0.72552 0.34629 0.62555 1.00000
Br16 Br 0.72552 0.65371 0.12555 1.00000
Br17 Br 0.61711 0.00945 0.47448 1.00000
Br18 Br 0.61711 0.99055 0.97448 1.00000
Br19 Br 0.62708 0.52557 0.90417 1.00000
Br20 Br 0.62708 0.47443 0.40417 1.00000
Br21 Br 0.59766 0.87583 0.21783 1.00000
Br22 Br 0.59766 0.12417 0.71783 1.00000
Br23 Br 0.51904 0.86036 0.75277 1.00000
Br24 Br 0.51904 0.13964 0.25277 1.00000
Br25 Br 0.48215 0.36671 0.74211 1.00000
Br26 Br 0.48215 0.63329 0.24211 1.00000
Br27 Br 0.40205 0.37884 0.27815 1.00000
Br28 Br 0.40205 0.62116 0.77815 1.00000
Br29 Br 0.38057 0.97303 0.09129 1.00000
Br30 Br 0.38057 0.02697 0.59129 1.00000
Br31 Br 0.38621 0.50349 0.02257 1.00000
Br32 Br 0.38621 0.49651 0.52257 1.00000
Br33 Br 0.27479 0.84471 0.87888 1.00000
Br34 Br 0.27479 0.15529 0.37888 1.00000
Br35 Br 0.25845 0.27168 0.61367 1.00000
Br36 Br 0.25845 0.72832 0.11367 1.00000
Br37 Br 0.24530 0.77668 0.62263 1.00000
Br38 Br 0.24530 0.22332 0.12263 1.00000
Br39 Br 0.22107 0.65734 0.38076 1.00000
Br40 Br 0.22107 0.34266 0.88076 1.00000
Br41 Br 0.11412 0.00450 0.02744 1.00000
Br42 Br 0.11412 0.99550 0.52744 1.00000
Br43 Br 0.12951 0.47079 0.09762 1.00000
Br44 Br 0.12951 0.52921 0.59762 1.00000
Br45 Br 0.09291 0.12997 0.77918 1.00000
Br46 Br 0.09291 0.87003 0.27918 1.00000
