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La8SmO4

Alexandria ALEX

Alex-ID: agm097622264 · Space group: Pm (#6)

Basic Information

Formula
La8SmO4
Alex-ID
agm097622264
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
375.14
ų
Cell a
3.8244
Å
Cell b
10.7522
Å
Cell c
10.6261
Å
α angle
59.15
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SmO4
La
8.00 · 61.5%
Sm
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-1.8486
eV/atom
Corrected total energy
-88.0072
eV
Raw total energy
-85.1980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
14.8699
Total magnetisation
0.7457
μB

Additional Information

Prototype ID

AB4C8_837_spg8

Decomposition

La5Sm La2O3 La

Computed at

2025-06-17 19:51:55

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: agm097622264).

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 agm097622264
data_agm097622264
_cell_length_a     3.82439
_cell_length_b     10.75222
_cell_length_c     10.62614
_cell_angle_alpha  59.15249
_cell_angle_beta   89.97964
_cell_angle_gamma  89.99887
_cell_volume       375.14077
_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 0.07681 0.97976 0.32216 1.00000
  La2 La 0.07745 0.65671 0.96708 1.00000
  La3 La 0.57779 0.65218 0.67200 1.00000
  La4 La 0.07737 0.33134 0.69744 1.00000
  La5 La 0.57685 0.62931 0.35043 1.00000
  La6 La 0.07630 0.32490 0.33770 1.00000
  La7 La 0.57686 0.32012 0.01627 1.00000
  La8 La 0.57593 0.99714 0.63563 1.00000
  Sm1 Sm 0.57756 0.01576 0.99464 1.00000
  O1 O 0.07743 0.14353 0.99657 1.00000
  O2 O 0.07679 0.39833 0.09153 1.00000
  O3 O 0.07679 0.48221 0.42940 1.00000
  O4 O 0.07607 0.06872 0.48916 1.00000
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