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La2Pm2Sm3

Alexandria ALEX

Alex-ID: agm009655834 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pm2Sm3
Alex-ID
agm009655834
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.61
ų
Cell a
6.3433
Å
Cell b
6.3433
Å
Cell c
11.0073
Å
α angle
84.40
°
β angle
84.40
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm2Sm3
La
2.00 · 28.6%
Pm
2.00 · 28.6%
Sm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-33.3742
eV
Raw total energy
-33.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2024-05-14 08:38:53.744402

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: agm009655834).

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 agm009655834
data_agm009655834
_cell_length_a     6.34334
_cell_length_b     6.34334
_cell_length_c     11.00729
_cell_angle_alpha  84.40235
_cell_angle_beta   84.40235
_cell_angle_gamma  33.72257
_cell_volume       244.61129
_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 0.42819 0.42819 0.78491 1.00000
  La2 La 0.57181 0.57181 0.21509 1.00000
  Pm1 Pm 0.71459 0.71459 0.64287 1.00000
  Pm2 Pm 0.28541 0.28541 0.35713 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.85689 0.85689 0.07217 1.00000
  Sm3 Sm 0.14311 0.14311 0.92783 1.00000
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