Bi2TeBrClO8
Alexandria ALEXAlex-ID: agm010928875 · Space group: Cc (#9)
Basic Information
Formula
Bi2TeBrClO8
Alex-ID
agm010928875
Elements
5
Sites
52
Space group
Cc (#9)
Crystal system
monoclinic
Volume
877.79
ų
Cell a
11.2755
Å
Cell b
11.2755
Å
Cell c
15.5127
Å
α angle
76.41
°
β angle
103.59
°
γ angle
152.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Bi2TeBrClO8
Bi
8.00 · 15.4%
Te
4.00 · 7.7%
Br
4.00 · 7.7%
Cl
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0336
eV/atom
Formation energy
-1.2468
eV/atom
Corrected total energy
-278.8192
eV
Raw total energy
-256.3459
eV
Electronic Structure
Indirect band gap
2.4924
eV
Direct band gap
2.5122
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
ABCD2E8_15_spg9
Decomposition
Cl2O Br2O Bi2TeO6 ClO2
Computed at
2025-01-30 02:04:14
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: agm010928875).
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 agm010928875
data_agm010928875
_cell_length_a 11.27547
_cell_length_b 11.27547
_cell_length_c 15.51270
_cell_angle_alpha 76.41443
_cell_angle_beta 103.58557
_cell_angle_gamma 152.69832
_cell_volume 877.78600
_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
Bi1 Bi 0.54891 0.70252 0.93293 1.00000
Bi2 Bi 0.29748 0.45109 0.43293 1.00000
Bi3 Bi 0.66723 0.75999 0.19456 1.00000
Bi4 Bi 0.24001 0.33277 0.69456 1.00000
Bi5 Bi 0.88205 0.37798 0.84731 1.00000
Bi6 Bi 0.62202 0.11795 0.34731 1.00000
Bi7 Bi 0.51166 0.06522 0.08795 1.00000
Bi8 Bi 0.93478 0.48834 0.58795 1.00000
Te1 Te 0.04378 0.32551 0.05192 1.00000
Te2 Te 0.67449 0.95622 0.55192 1.00000
Te3 Te 0.50477 0.86911 0.72740 1.00000
Te4 Te 0.13089 0.49523 0.22740 1.00000
Br1 Br 0.28382 0.90256 0.89457 1.00000
Br2 Br 0.09744 0.71618 0.39457 1.00000
Br3 Br 0.10581 0.13305 0.88396 1.00000
Br4 Br 0.86695 0.89419 0.38396 1.00000
Cl1 Cl 0.85939 0.66305 0.00515 1.00000
Cl2 Cl 0.33695 0.14061 0.50515 1.00000
Cl3 Cl 0.34083 0.20360 0.18785 1.00000
Cl4 Cl 0.79640 0.65917 0.68785 1.00000
O1 O 0.65013 0.15822 0.69594 1.00000
O2 O 0.84178 0.34987 0.19594 1.00000
O3 O 0.17223 0.48898 0.93403 1.00000
O4 O 0.51102 0.82777 0.43403 1.00000
O5 O 0.41138 0.61690 0.77073 1.00000
O6 O 0.38310 0.58862 0.27073 1.00000
O7 O 0.66629 0.99804 0.84492 1.00000
O8 O 0.00196 0.33371 0.34492 1.00000
O9 O 0.81169 0.99126 0.04076 1.00000
O10 O 0.00874 0.18831 0.54076 1.00000
O11 O 0.33699 0.47518 0.08174 1.00000
O12 O 0.52482 0.66301 0.58174 1.00000
O13 O 0.16464 0.62611 0.73891 1.00000
O14 O 0.37389 0.83536 0.23891 1.00000
O15 O 0.78584 0.22413 0.00879 1.00000
O16 O 0.77587 0.21416 0.50879 1.00000
O17 O 0.81548 0.08051 0.67510 1.00000
O18 O 0.91949 0.18452 0.17510 1.00000
O19 O 0.36303 0.74355 0.60410 1.00000
O20 O 0.25645 0.63697 0.10410 1.00000
O21 O 0.67548 0.39454 0.99892 1.00000
O22 O 0.60546 0.32452 0.49892 1.00000
O23 O 0.49565 0.41188 0.24887 1.00000
O24 O 0.58812 0.50435 0.74887 1.00000
O25 O 0.06123 0.79502 0.07766 1.00000
O26 O 0.20498 0.93877 0.57766 1.00000
O27 O 0.45688 0.18064 0.21258 1.00000
O28 O 0.81936 0.54312 0.71258 1.00000
O29 O 0.70072 0.61566 0.03497 1.00000
O30 O 0.38434 0.29928 0.53497 1.00000
O31 O 0.07112 0.95935 0.21669 1.00000
O32 O 0.04065 0.92888 0.71669 1.00000
