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La3Pm2

Alexandria ALEX

Alex-ID: agm005218217 · Space group: R-3c (#167)

Basic Information

Formula
La3Pm2
Alex-ID
agm005218217
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
377.81
ų
Cell a
7.0455
Å
Cell b
7.0455
Å
Cell c
9.6842
Å
α angle
68.67
°
β angle
68.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2
La
6.00 · 60.0%
Pm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
0.2376
eV/atom
Corrected total energy
-46.1910
eV
Raw total energy
-46.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_892_spg167

Decomposition

La7Pm LaPm

Computed at

2022-09-22 07:43:40

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: agm005218217).

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 agm005218217
data_agm005218217
_cell_length_a     7.04550
_cell_length_b     7.04550
_cell_length_c     9.68423
_cell_angle_alpha  68.66863
_cell_angle_beta   68.66863
_cell_angle_gamma  60.00000
_cell_volume       377.80652
_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 0.23851 0.75000 0.75000 1.00000
  La2 La 0.75000 0.26149 0.75000 1.00000
  La3 La 0.26149 0.23851 0.75000 1.00000
  La4 La 0.25000 0.73851 0.25000 1.00000
  La5 La 0.73851 0.76149 0.25000 1.00000
  La6 La 0.76149 0.25000 0.25000 1.00000
  Pm1 Pm 0.80927 0.80927 0.57219 1.00000
  Pm2 Pm 0.30927 0.30927 0.07219 1.00000
  Pm3 Pm 0.19073 0.19073 0.42781 1.00000
  Pm4 Pm 0.69073 0.69073 0.92781 1.00000
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