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La5(PmY)2

Alexandria ALEX

Alex-ID: agm005565243 · Space group: Immm (#71)

Basic Information

Formula
La5(PmY)2
Alex-ID
agm005565243
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.70
ų
Cell a
6.4154
Å
Cell b
3.6900
Å
Cell c
16.7792
Å
α angle
96.39
°
β angle
93.63
°
γ angle
125.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmY)2
La
5.00 · 55.6%
Pm
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-46.8911
eV
Raw total energy
-46.8911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_716_spg71

Decomposition

La7Y LaPm LaY2

Computed at

2023-06-04 17:04:43.359018

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: agm005565243).

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 agm005565243
data_agm005565243
_cell_length_a     6.41537
_cell_length_b     3.68999
_cell_length_c     16.77919
_cell_angle_alpha  96.38927
_cell_angle_beta   93.63284
_cell_angle_gamma  125.16693
_cell_volume       318.69591
_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 0.55594 0.11313 0.11195 1.00000
  La2 La 0.44406 0.88687 0.88805 1.00000
  La3 La 0.77823 0.55554 0.55612 1.00000
  La4 La 0.22177 0.44446 0.44388 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33415 0.66654 0.66848 1.00000
  Pm2 Pm 0.66585 0.33346 0.33152 1.00000
  Y1 Y 0.88772 0.77352 0.77567 1.00000
  Y2 Y 0.11228 0.22648 0.22433 1.00000
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