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CaLa2Sm3

Alexandria ALEX

Alex-ID: agm017370012 · Space group: C2/m (#12)

Basic Information

Formula
CaLa2Sm3
Alex-ID
agm017370012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.05
ų
Cell a
9.7876
Å
Cell b
9.7876
Å
Cell c
10.6471
Å
α angle
57.80
°
β angle
122.20
°
γ angle
149.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Sm3
Ca
2.00 · 16.7%
La
4.00 · 33.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-51.3825
eV
Raw total energy
-51.3825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
20.4731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

La3Sm5 LaSm Ca

Computed at

2025-04-13 13:40:48

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: agm017370012).

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 agm017370012
data_agm017370012
_cell_length_a     9.78763
_cell_length_b     9.78763
_cell_length_c     10.64710
_cell_angle_alpha  57.79639
_cell_angle_beta   122.20361
_cell_angle_gamma  149.37647
_cell_volume       433.05052
_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
  Ca1 Ca 0.08339 0.91661 0.95628 1.00000
  Ca2 Ca 0.91661 0.08339 0.04372 1.00000
  La1 La 0.58962 0.41038 0.22809 1.00000
  La2 La 0.41038 0.58962 0.77191 1.00000
  La3 La 0.24636 0.75364 0.86441 1.00000
  La4 La 0.75364 0.24636 0.13559 1.00000
  Sm1 Sm 0.74807 0.25193 0.61890 1.00000
  Sm2 Sm 0.08596 0.91404 0.46531 1.00000
  Sm3 Sm 0.41755 0.58245 0.30389 1.00000
  Sm4 Sm 0.58245 0.41755 0.69611 1.00000
  Sm5 Sm 0.91404 0.08596 0.53469 1.00000
  Sm6 Sm 0.25193 0.74807 0.38110 1.00000
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