Navigation

HEAS Data Platform · Materials Science Database

La6Pm12Mg

Alexandria ALEX

Alex-ID: agm006124261 · Space group: R-3m (#166)

Basic Information

Formula
La6Pm12Mg
Alex-ID
agm006124261
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
685.04
ų
Cell a
8.9058
Å
Cell b
8.9058
Å
Cell c
8.9058
Å
α angle
97.75
°
β angle
97.75
°
γ angle
97.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm12Mg
La
6.00 · 31.6%
Pm
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-85.9856
eV
Raw total energy
-85.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
30.7314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LaPmMg2 LaPm Pm

Computed at

2023-08-26 00:50:49.194371

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: agm006124261).

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 agm006124261
data_agm006124261
_cell_length_a     8.90583
_cell_length_b     8.90584
_cell_length_c     8.90584
_cell_angle_alpha  97.74872
_cell_angle_beta   97.74877
_cell_angle_gamma  97.74872
_cell_volume       685.04331
_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 0.13580 0.13489 0.40884 1.00000
  La2 La 0.86511 0.59116 0.86420 1.00000
  La3 La 0.59116 0.86420 0.86511 1.00000
  La4 La 0.86420 0.86511 0.59116 1.00000
  La5 La 0.13489 0.40884 0.13580 1.00000
  La6 La 0.40884 0.13580 0.13489 1.00000
  Pm1 Pm 0.58578 0.16950 0.58595 1.00000
  Pm2 Pm 0.16950 0.58595 0.58578 1.00000
  Pm3 Pm 0.58595 0.58578 0.16950 1.00000
  Pm4 Pm 0.41422 0.83050 0.41405 1.00000
  Pm5 Pm 0.83050 0.41405 0.41422 1.00000
  Pm6 Pm 0.41405 0.41422 0.83050 1.00000
  Pm7 Pm 0.26104 0.99961 0.73899 1.00000
  Pm8 Pm 0.26101 0.73896 0.00039 1.00000
  Pm9 Pm 0.00038 0.26101 0.73896 1.00000
  Pm10 Pm 0.73896 0.00039 0.26101 1.00000
  Pm11 Pm 0.73899 0.26104 0.99961 1.00000
  Pm12 Pm 0.99962 0.73899 0.26104 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link