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La7Si(BiN)2

Alexandria ALEX

Alex-ID: agm004591978 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La7Si(BiN)2
Alex-ID
agm004591978
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
337.35
ų
Cell a
5.0153
Å
Cell b
5.0157
Å
Cell c
13.8739
Å
α angle
79.56
°
β angle
79.55
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Si(BiN)2
La
7.00 · 58.3%
Si
1.00 · 8.3%
Bi
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.0240
eV/atom
Corrected total energy
-75.8704
eV
Raw total energy
-75.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

La5Si3 La2BiN La

Computed at

2022-06-26 13:32:35.971003

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: agm004591978).

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 agm004591978
data_agm004591978
_cell_length_a     5.01534
_cell_length_b     5.01566
_cell_length_c     13.87389
_cell_angle_alpha  79.56442
_cell_angle_beta   79.55217
_cell_angle_gamma  89.97521
_cell_volume       337.34768
_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 0.50000 0.00000 1.00000
  La2 La 0.30946 0.30948 0.38034 1.00000
  La3 La 0.69054 0.69052 0.61966 1.00000
  La4 La 0.91345 0.41353 0.17287 1.00000
  La5 La 0.41353 0.91345 0.17287 1.00000
  La6 La 0.58647 0.08655 0.82713 1.00000
  La7 La 0.08655 0.58647 0.82713 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.81841 0.81844 0.36269 1.00000
  Bi2 Bi 0.18159 0.18156 0.63731 1.00000
  N1 N 0.59861 0.59860 0.80286 1.00000
  N2 N 0.40139 0.40140 0.19714 1.00000
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