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La5PmY

Alexandria ALEX

Alex-ID: agm003759136 · Space group: C2/c (#15)

Basic Information

Formula
La5PmY
Alex-ID
agm003759136
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
506.49
ų
Cell a
7.0487
Å
Cell b
7.0487
Å
Cell c
13.8768
Å
α angle
62.81
°
β angle
62.81
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmY
La
10.00 · 71.4%
Pm
2.00 · 14.3%
Y
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
0.1359
eV/atom
Corrected total energy
-69.7992
eV
Raw total energy
-69.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
20.4833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_512_spg15

Decomposition

La7Y LaPm LaY2

Computed at

2022-04-19 21:20:47.649527

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: agm003759136).

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 agm003759136
data_agm003759136
_cell_length_a     7.04870
_cell_length_b     7.04870
_cell_length_c     13.87677
_cell_angle_alpha  62.81403
_cell_angle_beta   62.81403
_cell_angle_gamma  59.82139
_cell_volume       506.49497
_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 0.60251 0.83591 0.24972 1.00000
  La2 La 0.31010 0.34154 0.50287 1.00000
  La3 La 0.83591 0.60251 0.74972 1.00000
  La4 La 0.17396 0.82604 0.25000 1.00000
  La5 La 0.65846 0.68990 0.99713 1.00000
  La6 La 0.34154 0.31010 0.00287 1.00000
  La7 La 0.82604 0.17396 0.75000 1.00000
  La8 La 0.16409 0.39749 0.25028 1.00000
  La9 La 0.68990 0.65846 0.49713 1.00000
  La10 La 0.39749 0.16409 0.75028 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.72296 0.27704 0.25000 1.00000
  Y2 Y 0.27704 0.72296 0.75000 1.00000
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