Ba7B4Se13
Alexandria ALEXAlex-ID: agm005229607 · Space group: C2/c (#15)
Basic Information
Formula
Ba7B4Se13
Alex-ID
agm005229607
Elements
3
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,452.52
ų
Cell a
13.8398
Å
Cell b
13.8398
Å
Cell c
10.6618
Å
α angle
89.98
°
β angle
89.98
°
γ angle
134.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba7B4Se13
Ba
14.00 · 29.2%
B
8.00 · 16.7%
Se
26.00 · 54.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2864
eV/atom
Corrected total energy
-232.8419
eV
Raw total energy
-232.8419
eV
Electronic Structure
Indirect band gap
2.1318
eV
Direct band gap
2.1725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B7C13_0_spg15
Decomposition
Ba7B4Se13
Computed at
2022-12-14 17:53:40.179487
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: agm005229607).
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 agm005229607
data_agm005229607
_cell_length_a 13.83977
_cell_length_b 13.83977
_cell_length_c 10.66180
_cell_angle_alpha 89.98345
_cell_angle_beta 89.98345
_cell_angle_gamma 134.66180
_cell_volume 1452.51887
_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 0.06441 0.72144 0.52830 1.00000
Ba2 Ba 0.27856 0.93559 0.97170 1.00000
Ba3 Ba 0.45176 0.10464 0.35691 1.00000
Ba4 Ba 0.33237 0.66763 0.25000 1.00000
Ba5 Ba 0.66763 0.33237 0.75000 1.00000
Ba6 Ba 0.54824 0.89536 0.64309 1.00000
Ba7 Ba 0.99726 0.00274 0.75000 1.00000
Ba8 Ba 0.93559 0.27856 0.47170 1.00000
Ba9 Ba 0.89536 0.54824 0.14309 1.00000
Ba10 Ba 0.00274 0.99726 0.25000 1.00000
Ba11 Ba 0.10464 0.45176 0.85691 1.00000
Ba12 Ba 0.50418 0.49582 0.25000 1.00000
Ba13 Ba 0.49582 0.50418 0.75000 1.00000
Ba14 Ba 0.72144 0.06441 0.02830 1.00000
B1 B 0.51691 0.28323 0.06831 1.00000
B2 B 0.06719 0.29228 0.14872 1.00000
B3 B 0.48309 0.71677 0.93169 1.00000
B4 B 0.93281 0.70772 0.85128 1.00000
B5 B 0.28323 0.51691 0.56831 1.00000
B6 B 0.29228 0.06719 0.64872 1.00000
B7 B 0.71677 0.48309 0.43169 1.00000
B8 B 0.70772 0.93281 0.35128 1.00000
Se1 Se 0.37675 0.99506 0.65277 1.00000
Se2 Se 0.20563 0.79437 0.25000 1.00000
Se3 Se 0.34090 0.18152 0.15073 1.00000
Se4 Se 0.59729 0.20751 0.06294 1.00000
Se5 Se 0.20751 0.59729 0.56294 1.00000
Se6 Se 0.65910 0.81848 0.84927 1.00000
Se7 Se 0.81848 0.65910 0.34927 1.00000
Se8 Se 0.32215 0.16860 0.79743 1.00000
Se9 Se 0.79437 0.20563 0.75000 1.00000
Se10 Se 0.82776 0.97922 0.49016 1.00000
Se11 Se 0.46634 0.62898 0.49926 1.00000
Se12 Se 0.97922 0.82776 0.99016 1.00000
Se13 Se 0.02078 0.17224 0.00984 1.00000
Se14 Se 0.62898 0.46634 0.99926 1.00000
Se15 Se 0.83140 0.67785 0.70257 1.00000
Se16 Se 0.67785 0.83140 0.20257 1.00000
Se17 Se 0.00494 0.62325 0.84723 1.00000
Se18 Se 0.40271 0.79249 0.93706 1.00000
Se19 Se 0.53366 0.37102 0.50074 1.00000
Se20 Se 0.99506 0.37675 0.15277 1.00000
Se21 Se 0.16860 0.32215 0.29743 1.00000
Se22 Se 0.62325 0.00494 0.34723 1.00000
Se23 Se 0.37102 0.53366 0.00074 1.00000
Se24 Se 0.17224 0.02078 0.50984 1.00000
Se25 Se 0.18152 0.34090 0.65073 1.00000
Se26 Se 0.79249 0.40271 0.43706 1.00000
