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La(Pm2In)6

Alexandria ALEX

Alex-ID: agm003686643 · Space group: R-3m (#166)

Basic Information

Formula
La(Pm2In)6
Alex-ID
agm003686643
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
646.66
ų
Cell a
8.9075
Å
Cell b
8.9075
Å
Cell c
8.9075
Å
α angle
102.57
°
β angle
102.57
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm2In)6
La
1.00 · 5.3%
Pm
12.00 · 63.2%
In
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-79.7437
eV
Raw total energy
-79.7437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4062
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

LaPm5In2 Pm5In3 Pm3In

Computed at

2022-04-12 23:23:23.404962

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: agm003686643).

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 agm003686643
data_agm003686643
_cell_length_a     8.90751
_cell_length_b     8.90751
_cell_length_c     8.90751
_cell_angle_alpha  102.57447
_cell_angle_beta   102.57447
_cell_angle_gamma  102.57447
_cell_volume       646.66008
_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 0.00000 1.00000
  Pm1 Pm 0.89094 0.10906 0.50000 1.00000
  Pm2 Pm 0.82952 0.56443 0.56443 1.00000
  Pm3 Pm 0.56443 0.56443 0.82952 1.00000
  Pm4 Pm 0.43557 0.17048 0.43557 1.00000
  Pm5 Pm 0.43557 0.43557 0.17048 1.00000
  Pm6 Pm 0.17048 0.43557 0.43557 1.00000
  Pm7 Pm 0.10906 0.50000 0.89094 1.00000
  Pm8 Pm 0.50000 0.89094 0.10906 1.00000
  Pm9 Pm 0.10906 0.89094 0.50000 1.00000
  Pm10 Pm 0.89094 0.50000 0.10906 1.00000
  Pm11 Pm 0.50000 0.10906 0.89094 1.00000
  Pm12 Pm 0.56443 0.82952 0.56443 1.00000
  In1 In 0.72146 0.25350 0.25350 1.00000
  In2 In 0.25350 0.25350 0.72146 1.00000
  In3 In 0.25350 0.72146 0.25350 1.00000
  In4 In 0.74650 0.74650 0.27854 1.00000
  In5 In 0.27854 0.74650 0.74650 1.00000
  In6 In 0.74650 0.27854 0.74650 1.00000
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