CaB2Se3O13
Alexandria ALEXAlex-ID: agm019893074 · Space group: Pnma (#62)
Basic Information
Formula
CaB2Se3O13
Alex-ID
agm019893074
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,030.99
ų
Cell a
4.6567
Å
Cell b
12.3530
Å
Cell c
17.9228
Å
α angle
89.99
°
β angle
89.99
°
γ angle
89.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaB2Se3O13
Ca
4.00 · 5.3%
B
8.00 · 10.5%
Se
12.00 · 15.8%
O
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0147
eV/atom
Formation energy
-1.7907
eV/atom
Corrected total energy
-497.2338
eV
Raw total energy
-460.7147
eV
Electronic Structure
Indirect band gap
3.1273
eV
Direct band gap
3.1273
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C3D13_11_spg62
Decomposition
B2Se3O10 CaSeO4 CaO10 B2O3
Computed at
2025-01-13 08:46:17
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: agm019893074).
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 agm019893074
data_agm019893074
_cell_length_a 4.65667
_cell_length_b 12.35299
_cell_length_c 17.92284
_cell_angle_alpha 89.98606
_cell_angle_beta 89.98595
_cell_angle_gamma 89.99180
_cell_volume 1030.99055
_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 0.12473 0.74985 0.80594 1.00000
Ca2 Ca 0.37509 0.75017 0.30593 1.00000
Ca3 Ca 0.87527 0.25015 0.19406 1.00000
Ca4 Ca 0.62491 0.24983 0.69407 1.00000
B1 B 0.49996 0.85279 0.08542 1.00000
B2 B 0.99975 0.64696 0.58558 1.00000
B3 B 0.50021 0.35291 0.91448 1.00000
B4 B 0.00028 0.14735 0.41440 1.00000
B5 B 0.50004 0.14721 0.91458 1.00000
B6 B 0.00025 0.35304 0.41442 1.00000
B7 B 0.49979 0.64709 0.08552 1.00000
B8 B 0.99972 0.85265 0.58560 1.00000
Se1 Se 0.49391 0.94260 0.65743 1.00000
Se2 Se 0.00549 0.55751 0.15750 1.00000
Se3 Se 0.50598 0.44274 0.34248 1.00000
Se4 Se 0.99422 0.05723 0.84277 1.00000
Se5 Se 0.50609 0.05740 0.34257 1.00000
Se6 Se 0.99451 0.44249 0.84250 1.00000
Se7 Se 0.49402 0.55726 0.65752 1.00000
Se8 Se 0.00578 0.94277 0.15723 1.00000
Se9 Se 0.69901 0.74982 0.95491 1.00000
Se10 Se 0.80092 0.74990 0.45501 1.00000
Se11 Se 0.30099 0.25018 0.04509 1.00000
Se12 Se 0.19908 0.25010 0.54499 1.00000
O1 O 0.96244 0.74980 0.61821 1.00000
O2 O 0.53692 0.74996 0.11809 1.00000
O3 O 0.03756 0.25020 0.38179 1.00000
O4 O 0.46308 0.25004 0.88191 1.00000
O5 O 0.58954 0.86186 0.00449 1.00000
O6 O 0.91054 0.63791 0.50464 1.00000
O7 O 0.41077 0.36210 0.99541 1.00000
O8 O 0.08957 0.13815 0.49534 1.00000
O9 O 0.41046 0.13814 0.99551 1.00000
O10 O 0.08946 0.36209 0.49536 1.00000
O11 O 0.58923 0.63790 0.00459 1.00000
O12 O 0.91043 0.86185 0.50466 1.00000
O13 O 0.43999 0.86476 0.72996 1.00000
O14 O 0.05884 0.63596 0.22971 1.00000
O15 O 0.55951 0.36435 0.27025 1.00000
O16 O 0.94033 0.13510 0.77026 1.00000
O17 O 0.56001 0.13524 0.27004 1.00000
O18 O 0.94116 0.36404 0.77029 1.00000
O19 O 0.44049 0.63565 0.72975 1.00000
O20 O 0.05967 0.86490 0.22974 1.00000
O21 O 0.55815 0.74978 0.87069 1.00000
O22 O 0.94209 0.75001 0.37081 1.00000
O23 O 0.44185 0.25022 0.12931 1.00000
O24 O 0.05791 0.24999 0.62919 1.00000
O25 O 0.04708 0.74966 0.94338 1.00000
O26 O 0.45290 0.74984 0.44345 1.00000
O27 O 0.95292 0.25034 0.05662 1.00000
O28 O 0.54710 0.25016 0.55655 1.00000
O29 O 0.43039 0.07103 0.67132 1.00000
O30 O 0.06946 0.42921 0.17188 1.00000
O31 O 0.56951 0.57107 0.32812 1.00000
O32 O 0.93075 0.92880 0.82887 1.00000
O33 O 0.56961 0.92897 0.32868 1.00000
O34 O 0.93054 0.57079 0.82812 1.00000
O35 O 0.43049 0.42893 0.67188 1.00000
O36 O 0.06925 0.07120 0.17113 1.00000
O37 O 0.84819 0.94029 0.62826 1.00000
O38 O 0.65139 0.55948 0.12823 1.00000
O39 O 0.15188 0.44070 0.37179 1.00000
O40 O 0.34848 0.05959 0.87191 1.00000
O41 O 0.15181 0.05971 0.37174 1.00000
O42 O 0.34861 0.44052 0.87177 1.00000
O43 O 0.84812 0.55930 0.62821 1.00000
O44 O 0.65152 0.94041 0.12809 1.00000
O45 O 0.30971 0.89375 0.58087 1.00000
O46 O 0.19000 0.60590 0.08080 1.00000
O47 O 0.69042 0.39425 0.41914 1.00000
O48 O 0.80987 0.10599 0.91938 1.00000
O49 O 0.69029 0.10625 0.41913 1.00000
O50 O 0.81000 0.39410 0.91920 1.00000
O51 O 0.30958 0.60575 0.58086 1.00000
O52 O 0.19013 0.89401 0.08062 1.00000
