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La2BeGaBO7

Alexandria ALEX

Alex-ID: agm010899161 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
La2BeGaBO7
Alex-ID
agm010899161
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.28
ų
Cell a
7.7098
Å
Cell b
4.9257
Å
Cell c
7.7229
Å
α angle
89.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BeGaBO7
La
4.00 · 16.7%
Be
2.00 · 8.3%
Ga
2.00 · 8.3%
B
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2965
eV/atom
Corrected total energy
-195.1055
eV
Raw total energy
-185.2735
eV

Electronic Structure

Indirect band gap
4.6391
eV
Direct band gap
4.6391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_21_spg4

Decomposition

La2BeGaBO7

Computed at

2024-04-06 18:23:26

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: agm010899161).

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 agm010899161
data_agm010899161
_cell_length_a     7.70980
_cell_length_b     4.92568
_cell_length_c     7.72295
_cell_angle_alpha  89.67029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.28165
_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
  La1 La 0.66385 0.49135 0.92223 1.00000
  La2 La 0.16385 0.50865 0.07777 1.00000
  La3 La 0.33454 0.49915 0.59273 1.00000
  La4 La 0.83454 0.50085 0.40727 1.00000
  Be1 Be 0.86844 0.04435 0.11736 1.00000
  Be2 Be 0.36844 0.95565 0.88264 1.00000
  Ga1 Ga 0.49722 0.99912 0.25491 1.00000
  Ga2 Ga 0.99722 0.00088 0.74509 1.00000
  B1 B 0.13319 0.05741 0.38230 1.00000
  B2 B 0.63319 0.94259 0.61770 1.00000
  O1 O 0.57702 0.79739 0.44650 1.00000
  O2 O 0.07702 0.20261 0.55350 1.00000
  O3 O 0.42369 0.79221 0.07043 1.00000
  O4 O 0.92369 0.20779 0.92957 1.00000
  O5 O 0.68240 0.20931 0.18196 1.00000
  O6 O 0.18240 0.79069 0.81804 1.00000
  O7 O 0.30695 0.19885 0.33624 1.00000
  O8 O 0.80695 0.80115 0.66376 1.00000
  O9 O 0.85951 0.72091 0.11325 1.00000
  O10 O 0.35951 0.27909 0.88675 1.00000
  O11 O 0.14248 0.76599 0.39659 1.00000
  O12 O 0.64248 0.23401 0.60341 1.00000
  O13 O 0.51073 0.83997 0.74717 1.00000
  O14 O 0.01073 0.16003 0.25283 1.00000
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