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Ba3Be2B5HO13

Alexandria ALEX

Alex-ID: agm003230482 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba3Be2B5HO13
Alex-ID
agm003230482
Elements
5
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
305.10
ų
Cell a
6.9702
Å
Cell b
6.9702
Å
Cell c
6.7958
Å
α angle
77.55
°
β angle
77.55
°
γ angle
100.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Be2B5HO13
Ba
3.00 · 12.5%
Be
2.00 · 8.3%
B
5.00 · 20.8%
H
1.00 · 4.2%
O
13.00 · 54.2%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.9855
eV/atom
Corrected total energy
-185.9567
eV
Raw total energy
-176.8269
eV

Electronic Structure

Indirect band gap
3.4006
eV
Direct band gap
3.4006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5E13_0_spg8

Decomposition

BaBe2(BO3)2 Ba3BeB6O13 BaBHO3

Computed at

2021-12-10 21:17:09.983794

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: agm003230482).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003230482
data_agm003230482
_cell_length_a     6.97019
_cell_length_b     6.97019
_cell_length_c     6.79576
_cell_angle_alpha  77.54717
_cell_angle_beta   77.54717
_cell_angle_gamma  100.86718
_cell_volume       305.09577
_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 0.02027 0.58567 0.97748 1.00000
  Ba2 Ba 0.01336 0.01336 0.40981 1.00000
  Ba3 Ba 0.58567 0.02027 0.97748 1.00000
  Be1 Be 0.72399 0.43878 0.55858 1.00000
  Be2 Be 0.43878 0.72399 0.55858 1.00000
  B1 B 0.56117 0.56117 0.89444 1.00000
  B2 B 0.12173 0.56887 0.43119 1.00000
  B3 B 0.56887 0.12173 0.43119 1.00000
  B4 B 0.04071 0.04071 0.95039 1.00000
  B5 B 0.43674 0.43674 0.29670 1.00000
  H1 H 0.41334 0.41334 0.60359 1.00000
  O1 O 0.96470 0.18950 0.02647 1.00000
  O2 O 0.94974 0.94974 0.81756 1.00000
  O3 O 0.18950 0.96470 0.02647 1.00000
  O4 O 0.51045 0.51045 0.47924 1.00000
  O5 O 0.56855 0.56855 0.10148 1.00000
  O6 O 0.93168 0.57678 0.40815 1.00000
  O7 O 0.57678 0.93168 0.40815 1.00000
  O8 O 0.45054 0.67535 0.79907 1.00000
  O9 O 0.22277 0.44590 0.32747 1.00000
  O10 O 0.68130 0.20859 0.54493 1.00000
  O11 O 0.67535 0.45054 0.79907 1.00000
  O12 O 0.20859 0.68130 0.54493 1.00000
  O13 O 0.44590 0.22277 0.32747 1.00000
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