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LaCrAs3

Alexandria ALEX

Alex-ID: agm002145274 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
LaCrAs3
Alex-ID
agm002145274
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
414.17
ų
Cell a
5.6805
Å
Cell b
5.7293
Å
Cell c
12.7261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrAs3
Cr
4.00 · 20.0%
As
12.00 · 60.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.7043
eV/atom
Corrected total energy
-128.0830
eV
Raw total energy
-128.0830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.6464
Total magnetisation
6.4165
μB

Additional Information

Prototype ID

ABC3_352_spg57

Decomposition

LaAs2 CrAs

Computed at

2017-04-11 18:57:00

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: agm002145274).

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 agm002145274
data_agm002145274
_cell_length_a     5.68052
_cell_length_b     5.72927
_cell_length_c     12.72612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.17463
_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 0.50000 0.75000 0.08178 1.00000
  Cr2 Cr 0.00000 0.25000 0.91822 1.00000
  Cr3 Cr 0.50000 0.25000 0.91822 1.00000
  Cr4 Cr 0.00000 0.75000 0.08178 1.00000
  As1 As 0.00000 0.75000 0.49863 1.00000
  As2 As 0.50000 0.25000 0.50137 1.00000
  As3 As 0.00000 0.25000 0.50137 1.00000
  As4 As 0.50000 0.75000 0.49863 1.00000
  As5 As 0.75000 0.89561 0.93425 1.00000
  As6 As 0.25000 0.10439 0.06575 1.00000
  As7 As 0.75000 0.39561 0.06575 1.00000
  As8 As 0.25000 0.60439 0.93425 1.00000
  As9 As 0.75000 0.49085 0.79613 1.00000
  As10 As 0.25000 0.50915 0.20387 1.00000
  As11 As 0.75000 0.99085 0.20387 1.00000
  As12 As 0.25000 0.00915 0.79613 1.00000
  La1 La 0.25000 0.50380 0.69157 1.00000
  La2 La 0.75000 0.49620 0.30843 1.00000
  La3 La 0.25000 0.00380 0.30843 1.00000
  La4 La 0.75000 0.99620 0.69157 1.00000
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