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La2(PmY)5

Alexandria ALEX

Alex-ID: agm005647740 · Space group: C2/m (#12)

Basic Information

Formula
La2(PmY)5
Alex-ID
agm005647740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.63
ų
Cell a
5.1379
Å
Cell b
10.9094
Å
Cell c
8.1252
Å
α angle
98.45
°
β angle
71.57
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PmY)5
La
2.00 · 16.7%
Pm
5.00 · 41.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-65.6999
eV
Raw total energy
-65.6999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm5Y LaPm PmY2

Computed at

2023-06-19 13:49:50.566280

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: agm005647740).

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 agm005647740
data_agm005647740
_cell_length_a     5.13791
_cell_length_b     10.90938
_cell_length_c     8.12519
_cell_angle_alpha  98.45223
_cell_angle_beta   71.56843
_cell_angle_gamma  76.37999
_cell_volume       407.62543
_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 0.33489 0.49938 0.83085 1.00000
  La2 La 0.66511 0.50062 0.16915 1.00000
  Pm1 Pm 0.66960 0.24643 0.41436 1.00000
  Pm2 Pm 0.00238 0.24710 0.74815 1.00000
  Pm3 Pm 0.99762 0.75290 0.25185 1.00000
  Pm4 Pm 0.33040 0.75357 0.58564 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.66520 0.75325 0.91635 1.00000
  Y3 Y 0.33419 0.99874 0.33289 1.00000
  Y4 Y 0.66581 0.00126 0.66711 1.00000
  Y5 Y 0.33480 0.24675 0.08365 1.00000
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