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LaSmC

Alexandria ALEX

Alex-ID: agm083318367 · Space group: P-1 (#2)

Basic Information

Formula
LaSmC
Alex-ID
agm083318367
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.87
ų
Cell a
3.6795
Å
Cell b
6.4157
Å
Cell c
7.0732
Å
α angle
98.18
°
β angle
105.84
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmC
La
2.00 · 33.3%
Sm
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.1385
eV/atom
Corrected total energy
-38.5809
eV
Raw total energy
-38.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_532_spg69

Decomposition

Sm2C La2C

Computed at

2025-04-15 00:10:45

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: agm083318367).

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 agm083318367
data_agm083318367
_cell_length_a     3.67947
_cell_length_b     6.41566
_cell_length_c     7.07322
_cell_angle_alpha  98.17702
_cell_angle_beta   105.84206
_cell_angle_gamma  89.94862
_cell_volume       158.87094
_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 0.36332 0.61883 0.71605 1.00000
  La2 La 0.63668 0.38117 0.28395 1.00000
  Sm1 Sm 0.85761 0.11441 0.70549 1.00000
  Sm2 Sm 0.14239 0.88559 0.29451 1.00000
  C1 C 0.74883 0.75504 0.49779 1.00000
  C2 C 0.25117 0.24496 0.50221 1.00000
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