Ba2B4Se13
Alexandria ALEXAlex-ID: agm005263605 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2B4Se13
Alex-ID
agm005263605
Elements
3
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,000.35
ų
Cell a
11.9621
Å
Cell b
12.9937
Å
Cell c
13.2636
Å
α angle
76.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2B4Se13
Ba
8.00 · 10.5%
B
16.00 · 21.1%
Se
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5537
eV/atom
Corrected total energy
-345.8138
eV
Raw total energy
-345.8138
eV
Electronic Structure
Indirect band gap
1.3049
eV
Direct band gap
1.3049
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C13_12_spg14
Decomposition
Ba2B4Se13
Computed at
2023-01-19 14:04:04.124727
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: agm005263605).
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 agm005263605
data_agm005263605
_cell_length_a 11.96210
_cell_length_b 12.99365
_cell_length_c 13.26358
_cell_angle_alpha 76.00118
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2000.34980
_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 0.08990 0.63781 0.60840 1.00000
Ba2 Ba 0.58990 0.36219 0.89160 1.00000
Ba3 Ba 0.91010 0.36219 0.39160 1.00000
Ba4 Ba 0.41010 0.63781 0.10840 1.00000
Ba5 Ba 0.10504 0.09947 0.78474 1.00000
Ba6 Ba 0.60504 0.90053 0.71526 1.00000
Ba7 Ba 0.89496 0.90053 0.21526 1.00000
Ba8 Ba 0.39496 0.09947 0.28474 1.00000
B1 B 0.22584 0.96793 0.59049 1.00000
B2 B 0.72584 0.03207 0.90951 1.00000
B3 B 0.77416 0.03207 0.40951 1.00000
B4 B 0.27416 0.96793 0.09049 1.00000
B5 B 0.23180 0.76240 0.79663 1.00000
B6 B 0.73180 0.23760 0.70337 1.00000
B7 B 0.76820 0.23760 0.20337 1.00000
B8 B 0.26820 0.76240 0.29663 1.00000
B9 B 0.23155 0.51517 0.90118 1.00000
B10 B 0.73155 0.48483 0.59882 1.00000
B11 B 0.76845 0.48483 0.09882 1.00000
B12 B 0.26845 0.51517 0.40118 1.00000
B13 B 0.27960 0.21466 0.98189 1.00000
B14 B 0.77960 0.78534 0.51811 1.00000
B15 B 0.72040 0.78534 0.01811 1.00000
B16 B 0.22040 0.21466 0.48189 1.00000
Se1 Se 0.34959 0.03626 0.66358 1.00000
Se2 Se 0.84959 0.96374 0.83642 1.00000
Se3 Se 0.65041 0.96374 0.33642 1.00000
Se4 Se 0.15041 0.03626 0.16358 1.00000
Se5 Se 0.31703 0.89393 0.49596 1.00000
Se6 Se 0.81703 0.10607 0.00404 1.00000
Se7 Se 0.68297 0.10607 0.50404 1.00000
Se8 Se 0.18297 0.89393 0.99596 1.00000
Se9 Se 0.12539 0.86623 0.69765 1.00000
Se10 Se 0.62539 0.13377 0.80235 1.00000
Se11 Se 0.87461 0.13377 0.30235 1.00000
Se12 Se 0.37461 0.86623 0.19765 1.00000
Se13 Se 0.32529 0.83487 0.89173 1.00000
Se14 Se 0.82529 0.16513 0.60827 1.00000
Se15 Se 0.67471 0.16513 0.10827 1.00000
Se16 Se 0.17471 0.83487 0.39173 1.00000
Se17 Se 0.35830 0.70495 0.71628 1.00000
Se18 Se 0.85830 0.29505 0.78372 1.00000
Se19 Se 0.64170 0.29505 0.28372 1.00000
Se20 Se 0.14170 0.70495 0.21628 1.00000
Se21 Se 0.12406 0.64329 0.87205 1.00000
Se22 Se 0.62406 0.35671 0.62795 1.00000
Se23 Se 0.87594 0.35671 0.12795 1.00000
Se24 Se 0.37594 0.64329 0.37205 1.00000
Se25 Se 0.39372 0.56033 0.86702 1.00000
Se26 Se 0.89372 0.43967 0.63298 1.00000
Se27 Se 0.60628 0.43967 0.13298 1.00000
Se28 Se 0.10628 0.56033 0.36702 1.00000
Se29 Se 0.23045 0.45387 0.05855 1.00000
Se30 Se 0.73045 0.54613 0.44145 1.00000
Se31 Se 0.76955 0.54613 0.94145 1.00000
Se32 Se 0.26955 0.45387 0.55855 1.00000
Se33 Se 0.15898 0.42096 0.81618 1.00000
Se34 Se 0.65898 0.57904 0.68382 1.00000
Se35 Se 0.84102 0.57904 0.18382 1.00000
Se36 Se 0.34102 0.42096 0.31618 1.00000
Se37 Se 0.29498 0.28034 0.82499 1.00000
Se38 Se 0.79498 0.71966 0.67501 1.00000
Se39 Se 0.70502 0.71966 0.17501 1.00000
Se40 Se 0.20502 0.28034 0.32499 1.00000
Se41 Se 0.35791 0.30570 0.06876 1.00000
Se42 Se 0.85791 0.69430 0.43124 1.00000
Se43 Se 0.64209 0.69430 0.93124 1.00000
Se44 Se 0.14209 0.30570 0.56876 1.00000
Se45 Se 0.38398 0.08440 0.01537 1.00000
Se46 Se 0.88398 0.91560 0.48463 1.00000
Se47 Se 0.61602 0.91560 0.98463 1.00000
Se48 Se 0.11602 0.08440 0.51537 1.00000
Se49 Se 0.11449 0.18328 0.01606 1.00000
Se50 Se 0.61449 0.81672 0.48394 1.00000
Se51 Se 0.88551 0.81672 0.98394 1.00000
Se52 Se 0.38551 0.18328 0.51606 1.00000
