Ca11TlBi9
Alexandria ALEXAlex-ID: agm008317691 · Space group: Iba2 (#45)
Basic Information
Formula
Ca11TlBi9
Alex-ID
agm008317691
Elements
3
Sites
42
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
1,358.27
ų
Cell a
12.3846
Å
Cell b
12.3846
Å
Cell c
12.3846
Å
α angle
120.81
°
β angle
117.52
°
γ angle
91.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca11TlBi9
Ca
22.00 · 52.4%
Tl
2.00 · 4.8%
Bi
18.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8111
eV/atom
Corrected total energy
-152.7030
eV
Raw total energy
-152.7030
eV
Electronic Structure
Indirect band gap
0.3659
eV
Direct band gap
0.3659
eV
DOS at Fermi level
0.5223
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB9C11_2_spg45
Decomposition
Ca11TlBi9
Computed at
2025-03-14 12:06:42
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: agm008317691).
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 agm008317691
data_agm008317691
_cell_length_a 12.38458
_cell_length_b 12.38458
_cell_length_c 12.38458
_cell_angle_alpha 120.81026
_cell_angle_beta 117.51952
_cell_angle_gamma 91.47568
_cell_volume 1358.26995
_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 0.67212 0.67212 0.00000 1.00000
Ca2 Ca 0.82673 0.16227 0.98901 1.00000
Ca3 Ca 0.11115 0.92266 0.34758 1.00000
Ca4 Ca 0.17212 0.17212 0.00000 1.00000
Ca5 Ca 0.43161 0.05814 0.73890 1.00000
Ca6 Ca 0.68444 0.30997 0.73443 1.00000
Ca7 Ca 0.32673 0.33773 0.66447 1.00000
Ca8 Ca 0.07554 0.80997 0.62553 1.00000
Ca9 Ca 0.93923 0.58811 0.20792 1.00000
Ca10 Ca 0.57508 0.76357 0.65242 1.00000
Ca11 Ca 0.43923 0.23131 0.35112 1.00000
Ca12 Ca 0.93161 0.19270 0.37346 1.00000
Ca13 Ca 0.18444 0.45001 0.37447 1.00000
Ca14 Ca 0.07508 0.42266 0.81150 1.00000
Ca15 Ca 0.38019 0.73131 0.79208 1.00000
Ca16 Ca 0.88019 0.08811 0.64888 1.00000
Ca17 Ca 0.61115 0.26357 0.18850 1.00000
Ca18 Ca 0.67326 0.66227 0.33553 1.00000
Ca19 Ca 0.31924 0.69270 0.26110 1.00000
Ca20 Ca 0.17326 0.83773 0.01099 1.00000
Ca21 Ca 0.81924 0.55814 0.62654 1.00000
Ca22 Ca 0.57554 0.95001 0.26557 1.00000
Tl1 Tl 0.38223 0.38223 0.00000 1.00000
Tl2 Tl 0.88223 0.88223 0.00000 1.00000
Bi1 Bi 0.00886 0.36174 0.99986 1.00000
Bi2 Bi 0.38491 0.03681 0.42420 1.00000
Bi3 Bi 0.36189 0.00901 0.00014 1.00000
Bi4 Bi 0.62753 0.37421 0.98315 1.00000
Bi5 Bi 0.65300 0.97056 0.01083 1.00000
Bi6 Bi 0.75408 0.25408 0.50000 1.00000
Bi7 Bi 0.15300 0.14217 0.68243 1.00000
Bi8 Bi 0.25408 0.75408 0.50000 1.00000
Bi9 Bi 0.89106 0.87421 0.74667 1.00000
Bi10 Bi 0.86189 0.86174 0.35288 1.00000
Bi11 Bi 0.50886 0.50901 0.64712 1.00000
Bi12 Bi 0.39106 0.64439 0.01685 1.00000
Bi13 Bi 0.95973 0.64217 0.98917 1.00000
Bi14 Bi 0.88491 0.46070 0.34810 1.00000
Bi15 Bi 0.11261 0.53681 0.65190 1.00000
Bi16 Bi 0.45973 0.47056 0.31757 1.00000
Bi17 Bi 0.61261 0.96070 0.57580 1.00000
Bi18 Bi 0.12753 0.14439 0.25333 1.00000
