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La2BeB10

Alexandria ALEX

Alex-ID: agm005730801 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2BeB10
Alex-ID
agm005730801
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
267.18
ų
Cell a
4.2066
Å
Cell b
5.6697
Å
Cell c
11.2024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BeB10
La
4.00 · 15.4%
Be
2.00 · 7.7%
B
20.00 · 76.9%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.5179
eV/atom
Corrected total energy
-174.1764
eV
Raw total energy
-174.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.6516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_10_spg55

Decomposition

LaBe13 LaB6 LaB4

Computed at

2023-07-01 06:50:01.859620

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: agm005730801).

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 agm005730801
data_agm005730801
_cell_length_a     4.20658
_cell_length_b     5.66966
_cell_length_c     11.20245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.17695
_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 0.50000 0.30848 0.86450 1.00000
  La2 La 0.50000 0.69152 0.13550 1.00000
  La3 La 0.50000 0.80848 0.63550 1.00000
  La4 La 0.50000 0.19152 0.36450 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.12760 0.54070 1.00000
  B2 B 0.00000 0.87240 0.45930 1.00000
  B3 B 0.00000 0.62760 0.95930 1.00000
  B4 B 0.00000 0.37240 0.04070 1.00000
  B5 B 0.00000 0.16126 0.69680 1.00000
  B6 B 0.00000 0.83874 0.30320 1.00000
  B7 B 0.29828 0.19762 0.11193 1.00000
  B8 B 0.29828 0.80238 0.88807 1.00000
  B9 B 0.70172 0.69762 0.38807 1.00000
  B10 B 0.70172 0.30238 0.61193 1.00000
  B11 B 0.70172 0.80238 0.88807 1.00000
  B12 B 0.70172 0.19762 0.11193 1.00000
  B13 B 0.29828 0.30238 0.61193 1.00000
  B14 B 0.29828 0.69762 0.38807 1.00000
  B15 B 0.00000 0.03110 0.18690 1.00000
  B16 B 0.00000 0.96890 0.81310 1.00000
  B17 B 0.00000 0.53110 0.31310 1.00000
  B18 B 0.00000 0.46890 0.68690 1.00000
  B19 B 0.00000 0.33874 0.19680 1.00000
  B20 B 0.00000 0.66126 0.80320 1.00000
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