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La3Ce2SmAs6

Alexandria ALEX

Alex-ID: agm032196863 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2SmAs6
Alex-ID
agm032196863
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.94
ų
Cell a
9.6085
Å
Cell b
9.6085
Å
Cell c
8.6038
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2SmAs6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5161
eV/atom
Corrected total energy
-77.4636
eV
Raw total energy
-77.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
11.6067
Total magnetisation
1.3001
μB

Additional Information

Prototype ID

AB2C3D6_447_spg12

Decomposition

La4CeAs5 Ce2SmAs3 CeSm2As3

Computed at

2024-12-02 21:08:13

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: agm032196863).

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 agm032196863
data_agm032196863
_cell_length_a     9.60855
_cell_length_b     9.60855
_cell_length_c     8.60377
_cell_angle_alpha  77.08729
_cell_angle_beta   102.91271
_cell_angle_gamma  154.16464
_cell_volume       336.94075
_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 0.50000 1.00000
  La2 La 0.16507 0.83493 0.33188 1.00000
  La3 La 0.83493 0.16507 0.66812 1.00000
  Ce1 Ce 0.83290 0.16710 0.16547 1.00000
  Ce2 Ce 0.16710 0.83290 0.83453 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66687 0.33313 0.07640 1.00000
  As2 As 0.66731 0.33269 0.59155 1.00000
  As3 As 0.33313 0.66687 0.92360 1.00000
  As4 As 0.00341 0.99659 0.75755 1.00000
  As5 As 0.99659 0.00341 0.24245 1.00000
  As6 As 0.33269 0.66731 0.40845 1.00000
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