Ba16Sb11
Alexandria ALEXAlex-ID: agm007751985 · Space group: P-42_1m (#113)
Basic Information
Formula
Ba16Sb11
Alex-ID
agm007751985
Elements
2
Sites
54
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
2,370.57
ų
Cell a
13.7024
Å
Cell b
13.7024
Å
Cell c
12.6258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba16Sb11
Ba
32.00 · 59.3%
Sb
22.00 · 40.7%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-1.0428
eV/atom
Corrected total energy
-208.5343
eV
Raw total energy
-208.5343
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
8.6395
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A11B16_0_spg18
Decomposition
Ba3Sb2 Ba5Sb4
Computed at
2024-10-16 02:47:29.456097
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: agm007751985).
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 agm007751985
data_agm007751985
_cell_length_a 13.70242
_cell_length_b 13.70242
_cell_length_c 12.62577
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2370.56780
_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 0.50000 0.00000 0.85699 1.00000
Ba2 Ba 0.00000 0.50000 0.14301 1.00000
Ba3 Ba 0.37262 0.12738 0.50157 1.00000
Ba4 Ba 0.12738 0.62738 0.49843 1.00000
Ba5 Ba 0.62738 0.87262 0.50157 1.00000
Ba6 Ba 0.87262 0.37262 0.49843 1.00000
Ba7 Ba 0.40712 0.29198 0.00294 1.00000
Ba8 Ba 0.09288 0.79198 0.99706 1.00000
Ba9 Ba 0.59288 0.70802 0.00294 1.00000
Ba10 Ba 0.90712 0.20802 0.99706 1.00000
Ba11 Ba 0.29198 0.59288 0.99706 1.00000
Ba12 Ba 0.20802 0.09288 0.00294 1.00000
Ba13 Ba 0.70802 0.40712 0.99706 1.00000
Ba14 Ba 0.79198 0.90712 0.00294 1.00000
Ba15 Ba 0.50000 0.00000 0.20883 1.00000
Ba16 Ba 0.00000 0.50000 0.79117 1.00000
Ba17 Ba 0.29320 0.42120 0.71084 1.00000
Ba18 Ba 0.20680 0.92120 0.28916 1.00000
Ba19 Ba 0.70680 0.57880 0.71084 1.00000
Ba20 Ba 0.79320 0.07880 0.28916 1.00000
Ba21 Ba 0.42120 0.70680 0.28916 1.00000
Ba22 Ba 0.07880 0.20680 0.71084 1.00000
Ba23 Ba 0.57880 0.29320 0.28916 1.00000
Ba24 Ba 0.92120 0.79320 0.71084 1.00000
Ba25 Ba 0.80056 0.07224 0.68258 1.00000
Ba26 Ba 0.69944 0.57224 0.31742 1.00000
Ba27 Ba 0.19944 0.92776 0.68258 1.00000
Ba28 Ba 0.30056 0.42776 0.31742 1.00000
Ba29 Ba 0.07224 0.19944 0.31742 1.00000
Ba30 Ba 0.42776 0.69944 0.68258 1.00000
Ba31 Ba 0.92776 0.80056 0.31742 1.00000
Ba32 Ba 0.57224 0.30056 0.68258 1.00000
Sb1 Sb 0.00000 0.00000 0.85795 1.00000
Sb2 Sb 0.50000 0.50000 0.14205 1.00000
Sb3 Sb 0.00000 0.00000 0.14205 1.00000
Sb4 Sb 0.50000 0.50000 0.85795 1.00000
Sb5 Sb 0.14346 0.35654 0.96375 1.00000
Sb6 Sb 0.35654 0.85654 0.03625 1.00000
Sb7 Sb 0.85654 0.64346 0.96375 1.00000
Sb8 Sb 0.64346 0.14346 0.03625 1.00000
Sb9 Sb 0.12602 0.37398 0.51218 1.00000
Sb10 Sb 0.37398 0.87398 0.48782 1.00000
Sb11 Sb 0.87398 0.62602 0.51218 1.00000
Sb12 Sb 0.62602 0.12602 0.48782 1.00000
Sb13 Sb 0.33411 0.16589 0.76413 1.00000
Sb14 Sb 0.16589 0.66589 0.23587 1.00000
Sb15 Sb 0.66589 0.83411 0.76413 1.00000
Sb16 Sb 0.83411 0.33411 0.23587 1.00000
Sb17 Sb 0.32001 0.17999 0.24126 1.00000
Sb18 Sb 0.17999 0.67999 0.75874 1.00000
Sb19 Sb 0.67999 0.82001 0.24126 1.00000
Sb20 Sb 0.82001 0.32001 0.75874 1.00000
Sb21 Sb 0.00000 0.00000 0.50000 1.00000
Sb22 Sb 0.50000 0.50000 0.50000 1.00000
