Navigation

HEAS Data Platform · Materials Science Database

LaPm17

Alexandria ALEX

Alex-ID: agm062653337 · Space group: C2/m (#12)

Basic Information

Formula
LaPm17
Alex-ID
agm062653337
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
623.09
ų
Cell a
6.3555
Å
Cell b
6.3555
Å
Cell c
17.9309
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm17
La
1.00 · 5.6%
Pm
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-85.6203
eV
Raw total energy
-85.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
21.3258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB17_3_spg12

Decomposition

LaPm Pm

Computed at

2025-03-12 01:00:20

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: agm062653337).

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 agm062653337
data_agm062653337
_cell_length_a     6.35549
_cell_length_b     6.35549
_cell_length_c     17.93094
_cell_angle_alpha  86.59216
_cell_angle_beta   93.40784
_cell_angle_gamma  60.04738
_cell_volume       623.09260
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.11044 0.88956 0.83298 1.00000
  Pm2 Pm 0.88956 0.11044 0.16702 1.00000
  Pm3 Pm 0.27903 0.72097 0.33305 1.00000
  Pm4 Pm 0.72097 0.27903 0.66695 1.00000
  Pm5 Pm 0.94457 0.38993 0.33304 1.00000
  Pm6 Pm 0.38993 0.94457 0.66696 1.00000
  Pm7 Pm 0.61007 0.05543 0.33304 1.00000
  Pm8 Pm 0.05543 0.61007 0.66696 1.00000
  Pm9 Pm 0.22289 0.44375 0.16683 1.00000
  Pm10 Pm 0.55625 0.77711 0.16683 1.00000
  Pm11 Pm 0.44375 0.22289 0.83317 1.00000
  Pm12 Pm 0.77711 0.55625 0.83317 1.00000
  Pm13 Pm 0.50000 0.50000 0.00000 1.00000
  Pm14 Pm 0.16648 0.16648 0.00000 1.00000
  Pm15 Pm 0.83352 0.83352 0.00000 1.00000
  Pm16 Pm 0.66654 0.66654 0.50000 1.00000
  Pm17 Pm 0.33346 0.33346 0.50000 1.00000
Get direct link