Ba4Zn4Sn2B14O31
Alexandria ALEXAlex-ID: agm010631402 · Space group: P1 (#1)
Basic Information
Formula
Ba4Zn4Sn2B14O31
Alex-ID
agm010631402
Elements
5
Sites
55
Space group
P1 (#1)
Crystal system
triclinic
Volume
713.03
ų
Cell a
7.1355
Å
Cell b
7.1558
Å
Cell c
16.3516
Å
α angle
83.64
°
β angle
79.80
°
γ angle
60.23
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zn4Sn2B14O31
Ba
4.00 · 7.3%
Zn
4.00 · 7.3%
Sn
2.00 · 3.6%
B
14.00 · 25.5%
O
31.00 · 56.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7522
eV/atom
Corrected total energy
-419.3666
eV
Raw total energy
-397.5955
eV
Electronic Structure
Indirect band gap
3.2138
eV
Direct band gap
3.3749
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D14E31_2_spg1
Decomposition
Ba4Zn4Sn2B14O31
Computed at
2024-08-25 00:07:58.152501
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: agm010631402).
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 agm010631402
data_agm010631402
_cell_length_a 7.13548
_cell_length_b 7.15575
_cell_length_c 16.35163
_cell_angle_alpha 83.64336
_cell_angle_beta 79.80480
_cell_angle_gamma 60.23067
_cell_volume 713.02962
_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 0.92344 0.90094 0.40990 1.00000
Ba2 Ba 0.34244 0.16801 0.25932 1.00000
Ba3 Ba 0.06021 0.62419 0.82939 1.00000
Ba4 Ba 0.49495 0.91280 0.65757 1.00000
Zn1 Zn 0.20772 0.25342 0.48636 1.00000
Zn2 Zn 0.39794 0.94663 0.87703 1.00000
Zn3 Zn 0.20797 0.56864 0.58285 1.00000
Zn4 Zn 0.01881 0.84938 0.18867 1.00000
Sn1 Sn 0.03902 0.22100 0.02809 1.00000
Sn2 Sn 0.44609 0.47790 0.04972 1.00000
B1 B 0.53818 0.00258 0.03247 1.00000
B2 B 0.56160 0.51099 0.83337 1.00000
B3 B 0.79387 0.40563 0.42458 1.00000
B4 B 0.89360 0.03000 0.61998 1.00000
B5 B 0.72737 0.66969 0.23992 1.00000
B6 B 0.01329 0.27602 0.66865 1.00000
B7 B 0.40536 0.53787 0.39770 1.00000
B8 B 0.45114 0.55150 0.23529 1.00000
B9 B 0.95808 0.24296 0.83066 1.00000
B10 B 0.68225 0.12715 0.82055 1.00000
B11 B 0.62502 0.41252 0.64090 1.00000
B12 B 0.95826 0.79838 0.02711 1.00000
B13 B 0.52366 0.78906 0.44288 1.00000
B14 B 0.84750 0.28511 0.23431 1.00000
O1 O 0.75566 0.85017 0.00534 1.00000
O2 O 0.09721 0.19527 0.89540 1.00000
O3 O 0.00002 0.23972 0.42705 1.00000
O4 O 0.01505 0.08173 0.24289 1.00000
O5 O 0.30452 0.58525 0.17389 1.00000
O6 O 0.39345 0.71431 0.82816 1.00000
O7 O 0.89356 0.45341 0.24102 1.00000
O8 O 0.52208 0.71777 0.22683 1.00000
O9 O 0.64143 0.96704 0.80665 1.00000
O10 O 0.33309 0.54640 0.31750 1.00000
O11 O 0.64641 0.33283 0.21795 1.00000
O12 O 0.67902 0.20496 0.61916 1.00000
O13 O 0.04575 0.05865 0.64854 1.00000
O14 O 0.25488 0.50665 0.46224 1.00000
O15 O 0.48962 0.98076 0.46693 1.00000
O16 O 0.98161 0.94173 0.06878 1.00000
O17 O 0.92625 0.84163 0.59290 1.00000
O18 O 0.16565 0.31257 0.60653 1.00000
O19 O 0.08182 0.25802 0.75084 1.00000
O20 O 0.42220 0.58134 0.63677 1.00000
O21 O 0.37518 0.75900 0.41184 1.00000
O22 O 0.76297 0.46066 0.84958 1.00000
O23 O 0.88851 0.07749 0.83166 1.00000
O24 O 0.73643 0.61357 0.44729 1.00000
O25 O 0.46834 0.16551 0.08637 1.00000
O26 O 0.76821 0.82993 0.25304 1.00000
O27 O 0.38550 0.97910 0.99895 1.00000
O28 O 0.12962 0.59951 0.00396 1.00000
O29 O 0.78070 0.44583 0.66630 1.00000
O30 O 0.51497 0.34328 0.82410 1.00000
O31 O 0.63917 0.36944 0.40012 1.00000
