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La4SmCo

Alexandria ALEX

Alex-ID: agm005845708 · Space group: Cmcm (#63)

Basic Information

Formula
La4SmCo
Alex-ID
agm005845708
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
409.53
ų
Cell a
5.8119
Å
Cell b
7.5968
Å
Cell c
9.7200
Å
α angle
90.00
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmCo
La
8.00 · 66.7%
Sm
2.00 · 16.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-62.7601
eV
Raw total energy
-62.7601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.4957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

La4Co Sm

Computed at

2023-07-28 02:47:01.098405

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: agm005845708).

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 agm005845708
data_agm005845708
_cell_length_a     5.81191
_cell_length_b     7.59677
_cell_length_c     9.72003
_cell_angle_alpha  90.00000
_cell_angle_beta   107.39551
_cell_angle_gamma  90.00000
_cell_volume       409.52812
_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 0.89079 0.28056 0.78159 1.00000
  La2 La 0.10921 0.78056 0.21841 1.00000
  La3 La 0.49990 0.03045 0.99980 1.00000
  La4 La 0.50010 0.53045 0.00020 1.00000
  La5 La 0.70206 0.53007 0.40413 1.00000
  La6 La 0.29794 0.03007 0.59587 1.00000
  La7 La 0.70205 0.03121 0.40410 1.00000
  La8 La 0.29795 0.53121 0.59590 1.00000
  Sm1 Sm 0.88296 0.78038 0.76593 1.00000
  Sm2 Sm 0.11704 0.28038 0.23407 1.00000
  Co1 Co 0.59594 0.78074 0.19189 1.00000
  Co2 Co 0.40406 0.28074 0.80811 1.00000
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