Ba16Bi11
Alexandria ALEXAlex-ID: agm007751990 · Space group: P-42_1m (#113)
Basic Information
Formula
Ba16Bi11
Alex-ID
agm007751990
Elements
2
Sites
54
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
2,487.60
ų
Cell a
12.7999
Å
Cell b
13.9382
Å
Cell c
13.9433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba16Bi11
Ba
32.00 · 59.3%
Bi
22.00 · 40.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9334
eV/atom
Corrected total energy
-197.3153
eV
Raw total energy
-197.3153
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.9847
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A11B16_0_spg18
Decomposition
Ba16Bi11
Computed at
2024-09-25 15:45:07.289581
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: agm007751990).
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 agm007751990
data_agm007751990
_cell_length_a 12.79991
_cell_length_b 13.93824
_cell_length_c 13.94329
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2487.59698
_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
Ba1 Ba 0.35120 0.50000 0.50000 1.00000
Ba2 Ba 0.64880 0.00000 0.00000 1.00000
Ba3 Ba 0.00119 0.62865 0.62857 1.00000
Ba4 Ba 0.99881 0.12865 0.87143 1.00000
Ba5 Ba 0.00119 0.37135 0.37143 1.00000
Ba6 Ba 0.99881 0.87135 0.12857 1.00000
Ba7 Ba 0.50255 0.79152 0.59120 1.00000
Ba8 Ba 0.49745 0.29152 0.90880 1.00000
Ba9 Ba 0.50255 0.20848 0.40880 1.00000
Ba10 Ba 0.49745 0.70848 0.09120 1.00000
Ba11 Ba 0.49766 0.09137 0.70838 1.00000
Ba12 Ba 0.50234 0.59137 0.79162 1.00000
Ba13 Ba 0.49766 0.90863 0.29162 1.00000
Ba14 Ba 0.50234 0.40863 0.20838 1.00000
Ba15 Ba 0.70572 0.50000 0.50000 1.00000
Ba16 Ba 0.29428 0.00000 0.00000 1.00000
Ba17 Ba 0.20932 0.92215 0.70752 1.00000
Ba18 Ba 0.79068 0.42215 0.79248 1.00000
Ba19 Ba 0.20932 0.07785 0.29248 1.00000
Ba20 Ba 0.79068 0.57785 0.20752 1.00000
Ba21 Ba 0.79101 0.20717 0.57789 1.00000
Ba22 Ba 0.20899 0.70717 0.92211 1.00000
Ba23 Ba 0.79101 0.79283 0.42211 1.00000
Ba24 Ba 0.20899 0.29283 0.07789 1.00000
Ba25 Ba 0.18514 0.57238 0.20109 1.00000
Ba26 Ba 0.81486 0.07238 0.29891 1.00000
Ba27 Ba 0.18514 0.42762 0.79891 1.00000
Ba28 Ba 0.81486 0.92762 0.70109 1.00000
Ba29 Ba 0.81475 0.70087 0.92783 1.00000
Ba30 Ba 0.18525 0.20087 0.57217 1.00000
Ba31 Ba 0.81475 0.29913 0.07217 1.00000
Ba32 Ba 0.18525 0.79913 0.42783 1.00000
Bi1 Bi 0.35567 0.50000 0.00000 1.00000
Bi2 Bi 0.64433 0.00000 0.50000 1.00000
Bi3 Bi 0.64428 0.50000 0.00000 1.00000
Bi4 Bi 0.35572 0.00000 0.50000 1.00000
Bi5 Bi 0.46911 0.85578 0.85587 1.00000
Bi6 Bi 0.53089 0.35578 0.64413 1.00000
Bi7 Bi 0.46911 0.14422 0.14413 1.00000
Bi8 Bi 0.53089 0.64422 0.35587 1.00000
Bi9 Bi 0.01018 0.87475 0.87484 1.00000
Bi10 Bi 0.98982 0.37475 0.62516 1.00000
Bi11 Bi 0.01018 0.12525 0.12516 1.00000
Bi12 Bi 0.98982 0.62525 0.37484 1.00000
Bi13 Bi 0.26411 0.66732 0.66736 1.00000
Bi14 Bi 0.73589 0.16732 0.83264 1.00000
Bi15 Bi 0.26411 0.33268 0.33264 1.00000
Bi16 Bi 0.73589 0.83268 0.16736 1.00000
Bi17 Bi 0.74013 0.67926 0.67948 1.00000
Bi18 Bi 0.25987 0.17926 0.82052 1.00000
Bi19 Bi 0.74013 0.32074 0.32052 1.00000
Bi20 Bi 0.25987 0.82074 0.17948 1.00000
Bi21 Bi 0.00017 0.50000 0.00000 1.00000
Bi22 Bi 0.99983 0.00000 0.50000 1.00000
