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La2Pm2Sm3

Alexandria ALEX

Alex-ID: agm017393786 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm2Sm3
Alex-ID
agm017393786
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.80
ų
Cell a
8.8281
Å
Cell b
8.8281
Å
Cell c
9.0536
Å
α angle
61.48
°
β angle
118.52
°
γ angle
156.48
°

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
0.0431
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-33.2662
eV
Raw total energy
-33.2662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1700_spg12

Decomposition

La3PmSm4 PmSm2 LaPm

Computed at

2025-06-23 01:28:06

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: agm017393786).

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 agm017393786
data_agm017393786
_cell_length_a     8.82806
_cell_length_b     8.82806
_cell_length_c     9.05357
_cell_angle_alpha  61.47950
_cell_angle_beta   118.52050
_cell_angle_gamma  156.48245
_cell_volume       245.79550
_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 0.35947 0.64053 0.15675 1.00000
  La2 La 0.64053 0.35947 0.84325 1.00000
  Pm1 Pm 0.70576 0.29424 0.29382 1.00000
  Pm2 Pm 0.29424 0.70576 0.70618 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.07025 0.92975 0.42664 1.00000
  Sm3 Sm 0.92975 0.07025 0.57336 1.00000
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