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La4CeSm2Y

Alexandria ALEX

Alex-ID: agm017171493 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4CeSm2Y
Alex-ID
agm017171493
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.19
ų
Cell a
5.1914
Å
Cell b
5.1914
Å
Cell c
10.2851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeSm2Y
La
4.00 · 50.0%
Ce
1.00 · 12.5%
Sm
2.00 · 25.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-41.1723
eV
Raw total energy
-41.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8005
Total magnetisation
1.1134
μB

Additional Information

Prototype ID

ABC2D4_452_spg10

Decomposition

La5Sm LaY2 LaSm Ce

Computed at

2025-03-07 21:55:31

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: agm017171493).

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 agm017171493
data_agm017171493
_cell_length_a     5.19143
_cell_length_b     5.19143
_cell_length_c     10.28505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.19175
_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 0.00000 0.74656 1.00000
  La2 La 0.50000 0.00000 0.25344 1.00000
  La3 La 0.00000 0.50000 0.74656 1.00000
  La4 La 0.00000 0.50000 0.25344 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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