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LaBeCrSi2

Alexandria ALEX

Alex-ID: agm001482002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaBeCrSi2
Alex-ID
agm001482002
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
104.43
ų
Cell a
4.5322
Å
Cell b
5.0840
Å
Cell c
4.5322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeCrSi2
Cr
1.00 · 20.0%
Si
2.00 · 40.0%
Be
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0011
eV/atom
Formation energy
0.4539
eV/atom
Corrected total energy
-26.8537
eV
Raw total energy
-26.8537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5791
Total magnetisation
0.0396
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

La2BeSi3 Cr3Si Be2Cr CrSi2

Computed at

2016-10-18 23:08:25

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: agm001482002).

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 agm001482002
data_agm001482002
_cell_length_a     4.53221
_cell_length_b     5.08397
_cell_length_c     4.53221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.42932
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
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