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LaBMo

Alexandria ALEX

Alex-ID: agm002115385 · Space group: C2/m (#12)

Basic Information

Formula
LaBMo
Alex-ID
agm002115385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.39
ų
Cell a
7.2394
Å
Cell b
3.4058
Å
Cell c
10.2339
Å
α angle
90.00
°
β angle
116.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBMo
Mo
4.00 · 33.3%
B
4.00 · 33.3%
La
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3545
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-89.5624
eV
Raw total energy
-89.5624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.4954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3404_spg12

Decomposition

BMo La

Computed at

2021-09-28 01:50:38

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: agm002115385).

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 agm002115385
data_agm002115385
_cell_length_a     7.23938
_cell_length_b     3.40575
_cell_length_c     10.23385
_cell_angle_alpha  90.00000
_cell_angle_beta   116.71559
_cell_angle_gamma  90.00000
_cell_volume       225.38574
_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
  Mo1 Mo 0.35183 0.00000 0.73655 1.00000
  Mo2 Mo 0.64817 0.00000 0.26345 1.00000
  Mo3 Mo 0.35183 0.50000 0.23655 1.00000
  Mo4 Mo 0.64817 0.50000 0.76345 1.00000
  B1 B 0.47489 0.00000 0.40600 1.00000
  B2 B 0.52511 0.00000 0.59400 1.00000
  B3 B 0.47489 0.50000 0.90600 1.00000
  B4 B 0.52511 0.50000 0.09400 1.00000
  La1 La 0.80929 0.00000 0.06090 1.00000
  La2 La 0.19071 0.00000 0.93910 1.00000
  La3 La 0.80929 0.50000 0.56090 1.00000
  La4 La 0.19071 0.50000 0.43910 1.00000
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