Zr8Bi13
Alexandria ALEXAlex-ID: agm005271072 · Space group: P-4c2 (#116)
Basic Information
Formula
Zr8Bi13
Alex-ID
agm005271072
Elements
2
Sites
84
Space group
P-4c2 (#116)
Crystal system
tetragonal
Volume
2,251.34
ų
Cell a
7.0312
Å
Cell b
7.0312
Å
Cell c
45.5390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr8Bi13
Zr
32.00 · 38.1%
Bi
52.00 · 61.9%
Energy & Stability
Energy above hull
0.0049
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-501.3420
eV
Raw total energy
-501.3420
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9329
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B13_3_spg116
Decomposition
ZrBi2 ZrBi
Computed at
2023-04-20 00:09:55.260174
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: agm005271072).
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 agm005271072
data_agm005271072
_cell_length_a 7.03118
_cell_length_b 7.03118
_cell_length_c 45.53900
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2251.33506
_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
Zr1 Zr 0.50000 0.50000 0.18894 1.00000
Zr2 Zr 0.50000 0.50000 0.81106 1.00000
Zr3 Zr 0.50000 0.50000 0.68894 1.00000
Zr4 Zr 0.50000 0.50000 0.31106 1.00000
Zr5 Zr 0.00000 0.00000 0.25000 1.00000
Zr6 Zr 0.00000 0.00000 0.75000 1.00000
Zr7 Zr 0.00000 0.50000 0.40797 1.00000
Zr8 Zr 0.50000 0.00000 0.59203 1.00000
Zr9 Zr 0.00000 0.50000 0.90797 1.00000
Zr10 Zr 0.50000 0.00000 0.09203 1.00000
Zr11 Zr 0.00000 0.50000 0.03320 1.00000
Zr12 Zr 0.50000 0.00000 0.96680 1.00000
Zr13 Zr 0.00000 0.50000 0.53320 1.00000
Zr14 Zr 0.50000 0.00000 0.46680 1.00000
Zr15 Zr 0.00000 0.50000 0.15545 1.00000
Zr16 Zr 0.50000 0.00000 0.84455 1.00000
Zr17 Zr 0.00000 0.50000 0.65545 1.00000
Zr18 Zr 0.50000 0.00000 0.34455 1.00000
Zr19 Zr 0.00000 0.00000 0.12257 1.00000
Zr20 Zr 0.00000 0.00000 0.87743 1.00000
Zr21 Zr 0.00000 0.00000 0.62257 1.00000
Zr22 Zr 0.00000 0.00000 0.37743 1.00000
Zr23 Zr 0.00000 0.50000 0.27847 1.00000
Zr24 Zr 0.50000 0.00000 0.72153 1.00000
Zr25 Zr 0.00000 0.50000 0.77847 1.00000
Zr26 Zr 0.50000 0.00000 0.22153 1.00000
Zr27 Zr 0.50000 0.50000 0.06516 1.00000
Zr28 Zr 0.50000 0.50000 0.93484 1.00000
Zr29 Zr 0.50000 0.50000 0.56516 1.00000
Zr30 Zr 0.50000 0.50000 0.43484 1.00000
Zr31 Zr 0.00000 0.00000 0.00000 1.00000
Zr32 Zr 0.00000 0.00000 0.50000 1.00000
Bi1 Bi 0.65449 0.28623 0.13402 1.00000
Bi2 Bi 0.34551 0.71377 0.13402 1.00000
Bi3 Bi 0.28623 0.34551 0.86598 1.00000
Bi4 Bi 0.65449 0.71377 0.63402 1.00000
Bi5 Bi 0.71377 0.65449 0.86598 1.00000
Bi6 Bi 0.34551 0.28623 0.63402 1.00000
Bi7 Bi 0.28623 0.65449 0.36598 1.00000
Bi8 Bi 0.71377 0.34551 0.36598 1.00000
Bi9 Bi 0.34565 0.22777 0.01987 1.00000
Bi10 Bi 0.65435 0.77223 0.01987 1.00000
Bi11 Bi 0.22777 0.65435 0.98013 1.00000
Bi12 Bi 0.34565 0.77223 0.51987 1.00000
Bi13 Bi 0.77223 0.34565 0.98013 1.00000
Bi14 Bi 0.65435 0.22777 0.51987 1.00000
Bi15 Bi 0.22777 0.34565 0.48013 1.00000
Bi16 Bi 0.77223 0.65435 0.48013 1.00000
Bi17 Bi 0.33062 0.33062 0.25000 1.00000
Bi18 Bi 0.66938 0.66938 0.25000 1.00000
Bi19 Bi 0.33062 0.66938 0.75000 1.00000
Bi20 Bi 0.66938 0.33062 0.75000 1.00000
Bi21 Bi 0.17668 0.33573 0.09604 1.00000
Bi22 Bi 0.82332 0.66427 0.09604 1.00000
Bi23 Bi 0.33573 0.82332 0.90396 1.00000
Bi24 Bi 0.17668 0.66427 0.59604 1.00000
Bi25 Bi 0.66427 0.17668 0.90396 1.00000
Bi26 Bi 0.82332 0.33573 0.59604 1.00000
Bi27 Bi 0.33573 0.17668 0.40396 1.00000
Bi28 Bi 0.66427 0.82332 0.40396 1.00000
Bi29 Bi 0.18708 0.16015 0.55788 1.00000
Bi30 Bi 0.81292 0.83985 0.55788 1.00000
Bi31 Bi 0.16015 0.81292 0.44212 1.00000
Bi32 Bi 0.18708 0.83985 0.05788 1.00000
Bi33 Bi 0.83985 0.18708 0.44212 1.00000
Bi34 Bi 0.81292 0.16015 0.05788 1.00000
Bi35 Bi 0.16015 0.18708 0.94212 1.00000
Bi36 Bi 0.83985 0.81292 0.94212 1.00000
Bi37 Bi 0.15664 0.70000 0.21189 1.00000
Bi38 Bi 0.84336 0.30000 0.21189 1.00000
Bi39 Bi 0.70000 0.84336 0.78811 1.00000
Bi40 Bi 0.15664 0.30000 0.71189 1.00000
Bi41 Bi 0.30000 0.15664 0.78811 1.00000
Bi42 Bi 0.84336 0.70000 0.71189 1.00000
Bi43 Bi 0.70000 0.15664 0.28811 1.00000
Bi44 Bi 0.30000 0.84336 0.28811 1.00000
Bi45 Bi 0.24248 0.15523 0.17336 1.00000
Bi46 Bi 0.75752 0.84477 0.17336 1.00000
Bi47 Bi 0.15523 0.75752 0.82664 1.00000
Bi48 Bi 0.24248 0.84477 0.67336 1.00000
Bi49 Bi 0.84477 0.24248 0.82664 1.00000
Bi50 Bi 0.75752 0.15523 0.67336 1.00000
Bi51 Bi 0.15523 0.24248 0.32664 1.00000
Bi52 Bi 0.84477 0.75752 0.32664 1.00000
