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La6Pm2SmY3

Alexandria ALEX

Alex-ID: agm033648630 · Space group: C2/m (#12)

Basic Information

Formula
La6Pm2SmY3
Alex-ID
agm033648630
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.91
ų
Cell a
6.3942
Å
Cell b
6.3942
Å
Cell c
12.0305
Å
α angle
84.92
°
β angle
95.08
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm2SmY3
La
6.00 · 50.0%
Pm
2.00 · 16.7%
Sm
1.00 · 8.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-63.0931
eV
Raw total energy
-63.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
15.7913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

LaY2 La5Sm LaSm LaPm

Computed at

2025-02-28 22:09:55

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: agm033648630).

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 agm033648630
data_agm033648630
_cell_length_a     6.39420
_cell_length_b     6.39420
_cell_length_c     12.03053
_cell_angle_alpha  84.91880
_cell_angle_beta   95.08120
_cell_angle_gamma  59.92437
_cell_volume       418.90743
_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 0.41702 0.91599 0.25204 1.00000
  La2 La 0.24912 0.75088 0.74803 1.00000
  La3 La 0.58298 0.08401 0.74796 1.00000
  La4 La 0.08401 0.58298 0.25204 1.00000
  La5 La 0.75088 0.24912 0.25197 1.00000
  La6 La 0.91599 0.41702 0.74796 1.00000
  Pm1 Pm 0.33330 0.33330 0.00000 1.00000
  Pm2 Pm 0.66670 0.66670 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.16656 0.16656 0.50000 1.00000
  Y2 Y 0.83344 0.83344 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
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