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La5Pm3

Alexandria ALEX

Alex-ID: agm010185407 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La5Pm3
Alex-ID
agm010185407
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
286.70
ų
Cell a
3.6976
Å
Cell b
3.6976
Å
Cell c
20.9697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm3
La
5.00 · 62.5%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-38.7747
eV
Raw total energy
-38.7747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.1071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_374_spg65

Decomposition

La7Pm LaPm

Computed at

2024-04-22 15:45:43.167582

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: agm010185407).

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 agm010185407
data_agm010185407
_cell_length_a     3.69759
_cell_length_b     3.69759
_cell_length_c     20.96972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.70205
_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 0.50000 0.50000 0.75347 1.00000
  La2 La 0.00000 0.00000 0.62715 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.37285 1.00000
  La5 La 0.50000 0.50000 0.24653 1.00000
  Pm1 Pm 0.00000 0.00000 0.12105 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.87895 1.00000
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