Ca16Bi11
Alexandria ALEXAlex-ID: agm007751946 · Space group: P-42_1m (#113)
Basic Information
Formula
Ca16Bi11
Alex-ID
agm007751946
Elements
2
Sites
54
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
1,817.51
ų
Cell a
12.4977
Å
Cell b
12.4977
Å
Cell c
11.6363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca16Bi11
Ca
32.00 · 59.3%
Bi
22.00 · 40.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8696
eV/atom
Corrected total energy
-196.4077
eV
Raw total energy
-196.4077
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.2637
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A11B16_0_spg18
Decomposition
Ca16Bi11
Computed at
2024-11-01 16:42:19.523427
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: agm007751946).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007751946
data_agm007751946
_cell_length_a 12.49773
_cell_length_b 12.49773
_cell_length_c 11.63630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1817.51314
_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 0.50000 0.00000 0.86383 1.00000
Ca2 Ca 0.00000 0.50000 0.13617 1.00000
Ca3 Ca 0.36247 0.13753 0.49810 1.00000
Ca4 Ca 0.13753 0.63753 0.50190 1.00000
Ca5 Ca 0.63753 0.86247 0.49810 1.00000
Ca6 Ca 0.86247 0.36247 0.50190 1.00000
Ca7 Ca 0.41326 0.29239 0.00062 1.00000
Ca8 Ca 0.08674 0.79239 0.99938 1.00000
Ca9 Ca 0.58674 0.70761 0.00062 1.00000
Ca10 Ca 0.91326 0.20761 0.99938 1.00000
Ca11 Ca 0.29239 0.58674 0.99938 1.00000
Ca12 Ca 0.20761 0.08674 0.00062 1.00000
Ca13 Ca 0.70761 0.41326 0.99938 1.00000
Ca14 Ca 0.79239 0.91326 0.00062 1.00000
Ca15 Ca 0.50000 0.00000 0.21912 1.00000
Ca16 Ca 0.00000 0.50000 0.78088 1.00000
Ca17 Ca 0.28945 0.42545 0.71001 1.00000
Ca18 Ca 0.21055 0.92545 0.28999 1.00000
Ca19 Ca 0.71055 0.57455 0.71001 1.00000
Ca20 Ca 0.78945 0.07455 0.28999 1.00000
Ca21 Ca 0.42545 0.71055 0.28999 1.00000
Ca22 Ca 0.07455 0.21055 0.71001 1.00000
Ca23 Ca 0.57455 0.28945 0.28999 1.00000
Ca24 Ca 0.92545 0.78945 0.71001 1.00000
Ca25 Ca 0.79432 0.06822 0.68495 1.00000
Ca26 Ca 0.70568 0.56822 0.31505 1.00000
Ca27 Ca 0.20568 0.93178 0.68495 1.00000
Ca28 Ca 0.29432 0.43178 0.31505 1.00000
Ca29 Ca 0.06822 0.20568 0.31505 1.00000
Ca30 Ca 0.43178 0.70568 0.68495 1.00000
Ca31 Ca 0.93178 0.79432 0.31505 1.00000
Ca32 Ca 0.56822 0.29432 0.68495 1.00000
Bi1 Bi 0.00000 0.00000 0.84637 1.00000
Bi2 Bi 0.50000 0.50000 0.15363 1.00000
Bi3 Bi 0.00000 0.00000 0.15363 1.00000
Bi4 Bi 0.50000 0.50000 0.84637 1.00000
Bi5 Bi 0.14593 0.35407 0.96501 1.00000
Bi6 Bi 0.35407 0.85407 0.03499 1.00000
Bi7 Bi 0.85407 0.64593 0.96501 1.00000
Bi8 Bi 0.64593 0.14593 0.03499 1.00000
Bi9 Bi 0.12401 0.37599 0.51248 1.00000
Bi10 Bi 0.37599 0.87599 0.48752 1.00000
Bi11 Bi 0.87599 0.62401 0.51248 1.00000
Bi12 Bi 0.62401 0.12401 0.48752 1.00000
Bi13 Bi 0.33560 0.16440 0.76358 1.00000
Bi14 Bi 0.16440 0.66440 0.23642 1.00000
Bi15 Bi 0.66440 0.83560 0.76358 1.00000
Bi16 Bi 0.83560 0.33560 0.23642 1.00000
Bi17 Bi 0.31850 0.18150 0.23604 1.00000
Bi18 Bi 0.18150 0.68150 0.76396 1.00000
Bi19 Bi 0.68150 0.81850 0.23604 1.00000
Bi20 Bi 0.81850 0.31850 0.76396 1.00000
Bi21 Bi 0.00000 0.00000 0.50000 1.00000
Bi22 Bi 0.50000 0.50000 0.50000 1.00000
