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La12Pm2Sm5

Alexandria ALEX

Alex-ID: agm005651272 · Space group: C2/m (#12)

Basic Information

Formula
La12Pm2Sm5
Alex-ID
agm005651272
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
684.60
ų
Cell a
11.9128
Å
Cell b
8.9528
Å
Cell c
9.6150
Å
α angle
70.48
°
β angle
90.00
°
γ angle
131.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pm2Sm5
La
12.00 · 63.2%
Pm
2.00 · 10.5%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-90.4640
eV
Raw total energy
-90.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

La5Sm LaPm LaSm

Computed at

2023-06-25 21:48:15.253131

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: agm005651272).

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 agm005651272
data_agm005651272
_cell_length_a     11.91282
_cell_length_b     8.95283
_cell_length_c     9.61497
_cell_angle_alpha  70.47767
_cell_angle_beta   90.00000
_cell_angle_gamma  131.70617
_cell_volume       684.60361
_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 0.10436 0.20872 0.07126 1.00000
  La2 La 0.04561 0.57886 0.81063 1.00000
  La3 La 0.53325 0.57886 0.81063 1.00000
  La4 La 0.15879 0.79071 0.40707 1.00000
  La5 La 0.63192 0.79071 0.40707 1.00000
  La6 La 0.43316 0.86632 0.77415 1.00000
  La7 La 0.56684 0.13368 0.22585 1.00000
  La8 La 0.84121 0.20929 0.59293 1.00000
  La9 La 0.36808 0.20929 0.59293 1.00000
  La10 La 0.95439 0.42114 0.18937 1.00000
  La11 La 0.46675 0.42114 0.18937 1.00000
  La12 La 0.89564 0.79128 0.92874 1.00000
  Pm1 Pm 0.71729 0.00000 0.00000 1.00000
  Pm2 Pm 0.28271 0.00000 0.00000 1.00000
  Sm1 Sm 0.21190 0.42380 0.64439 1.00000
  Sm2 Sm 0.30748 0.61496 0.22988 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69252 0.38504 0.77012 1.00000
  Sm5 Sm 0.78810 0.57620 0.35561 1.00000
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