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La2Pm9Sm

Alexandria ALEX

Alex-ID: agm003536732 · Space group: P6/mmm (#191)

Basic Information

Formula
La2Pm9Sm
Alex-ID
agm003536732
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
415.95
ų
Cell a
3.5651
Å
Cell b
11.6070
Å
Cell c
11.6070
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm9Sm
La
2.00 · 16.7%
Pm
9.00 · 75.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-56.6691
eV
Raw total energy
-56.6691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
16.2760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

PmSm2 LaPm Pm

Computed at

2022-03-18 22:19:07.390553

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: agm003536732).

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 agm003536732
data_agm003536732
_cell_length_a     3.56509
_cell_length_b     11.60702
_cell_length_c     11.60702
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.95178
_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 0.00000 0.33333 0.66667 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.34181 0.17090 1.00000
  Pm5 Pm 0.50000 0.17091 0.82910 1.00000
  Pm6 Pm 0.50000 0.17091 0.34181 1.00000
  Pm7 Pm 0.50000 0.82909 0.65819 1.00000
  Pm8 Pm 0.50000 0.82909 0.17090 1.00000
  Pm9 Pm 0.50000 0.65819 0.82910 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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