Navigation

HEAS Data Platform · Materials Science Database

LaB14Mo

Alexandria ALEX

Alex-ID: agm005754352 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaB14Mo
Alex-ID
agm005754352
Elements
3
Sites
32
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
270.37
ų
Cell a
5.8894
Å
Cell b
7.5132
Å
Cell c
7.5132
Å
α angle
67.17
°
β angle
66.92
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaB14Mo
La
2.00 · 6.3%
B
28.00 · 87.5%
Mo
2.00 · 6.3%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-222.6369
eV
Raw total energy
-222.6369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_1_spg74

Decomposition

B2Mo LaB6 B

Computed at

2023-07-18 14:07:05.690270

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: agm005754352).

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 agm005754352
data_agm005754352
_cell_length_a     5.88940
_cell_length_b     7.51319
_cell_length_c     7.51319
_cell_angle_alpha  67.16595
_cell_angle_beta   66.92491
_cell_angle_gamma  66.92491
_cell_volume       270.36602
_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 0.25000 0.37687 0.12313 1.00000
  La2 La 0.75000 0.62313 0.87687 1.00000
  B1 B 0.66681 0.36299 0.30339 1.00000
  B2 B 0.33319 0.63701 0.69661 1.00000
  B3 B 0.16681 0.80339 0.86299 1.00000
  B4 B 0.83319 0.19661 0.13701 1.00000
  B5 B 0.11803 0.25011 0.51382 1.00000
  B6 B 0.88197 0.74989 0.48618 1.00000
  B7 B 0.61803 0.01382 0.75011 1.00000
  B8 B 0.38197 0.98618 0.24989 1.00000
  B9 B 0.08044 0.08860 0.75053 1.00000
  B10 B 0.91956 0.91140 0.24947 1.00000
  B11 B 0.58044 0.25053 0.58860 1.00000
  B12 B 0.41956 0.74947 0.41140 1.00000
  B13 B 0.72226 0.59835 0.27842 1.00000
  B14 B 0.59903 0.40165 0.72158 1.00000
  B15 B 0.22226 0.77842 0.09835 1.00000
  B16 B 0.09903 0.22158 0.90165 1.00000
  B17 B 0.27774 0.40165 0.72158 1.00000
  B18 B 0.40097 0.59835 0.27842 1.00000
  B19 B 0.77774 0.22158 0.90165 1.00000
  B20 B 0.90097 0.77842 0.09835 1.00000
  B21 B 0.32275 0.97383 0.87397 1.00000
  B22 B 0.17055 0.02617 0.12603 1.00000
  B23 B 0.82275 0.37397 0.47383 1.00000
  B24 B 0.67055 0.62603 0.52617 1.00000
  B25 B 0.67725 0.02617 0.12603 1.00000
  B26 B 0.82945 0.97383 0.87397 1.00000
  B27 B 0.17725 0.62603 0.52617 1.00000
  B28 B 0.32945 0.37397 0.47383 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
Get direct link