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La3CeAs4

Alexandria ALEX

Alex-ID: agm003560486 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La3CeAs4
Alex-ID
agm003560486
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.20
ų
Cell a
4.3388
Å
Cell b
7.5170
Å
Cell c
7.5170
Å
α angle
109.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeAs4
La
3.00 · 37.5%
Ce
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.5358
eV/atom
Corrected total energy
-51.6004
eV
Raw total energy
-51.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.2861
Total magnetisation
0.6591
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

La4CeAs5 CeAs

Computed at

2022-03-22 06:52:45.755509

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: agm003560486).

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 agm003560486
data_agm003560486
_cell_length_a     4.33877
_cell_length_b     7.51696
_cell_length_c     7.51696
_cell_angle_alpha  109.43025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.19861
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.24309 0.24309 1.00000
  As2 As 0.50000 0.75399 0.24601 1.00000
  As3 As 0.00000 0.75691 0.75691 1.00000
  As4 As 0.50000 0.24601 0.75399 1.00000
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