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La2CeMgAs4

Alexandria ALEX

Alex-ID: agm004862227 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2CeMgAs4
Alex-ID
agm004862227
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.03
ų
Cell a
4.2966
Å
Cell b
7.3431
Å
Cell c
7.3216
Å
α angle
69.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeMgAs4
La
2.00 · 25.0%
Ce
1.00 · 12.5%
Mg
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-1.2023
eV/atom
Corrected total energy
-45.5995
eV
Raw total energy
-45.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
1.8336
Total magnetisation
-0.1295
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

La5CeAs6 Ce3MgAs5 LaAs Mg3As2

Computed at

2022-07-17 02:53:11.055671

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: agm004862227).

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 agm004862227
data_agm004862227
_cell_length_a     4.29664
_cell_length_b     7.34314
_cell_length_c     7.32159
_cell_angle_alpha  69.97028
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99967
_cell_volume       217.03029
_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 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.73201 0.75510 1.00000
  As2 As 1.00000 0.26799 0.24490 1.00000
  As3 As 0.50000 0.73695 0.25688 1.00000
  As4 As 0.50000 0.26305 0.74312 1.00000
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