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La6Pm3Pr

Alexandria ALEX

Alex-ID: agm003570366 · Space group: R3m (#160)

Basic Information

Formula
La6Pm3Pr
Alex-ID
agm003570366
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
370.94
ų
Cell a
6.5405
Å
Cell b
8.3810
Å
Cell c
8.3810
Å
α angle
113.48
°
β angle
105.08
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm3Pr
La
6.00 · 60.0%
Pm
3.00 · 30.0%
Pr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2751
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-45.9329
eV
Raw total energy
-45.9329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
15.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_274_spg160

Decomposition

LaPm La2Pr La5Pr

Computed at

2022-04-29 13:06:56.940209

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: agm003570366).

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 agm003570366
data_agm003570366
_cell_length_a     6.54053
_cell_length_b     8.38102
_cell_length_c     8.38102
_cell_angle_alpha  113.48422
_cell_angle_beta   105.07793
_cell_angle_gamma  105.07793
_cell_volume       370.94286
_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 0.19395 1.00000 0.63474 1.00000
  La2 La 0.19395 0.63474 1.00000 1.00000
  La3 La 0.01576 1.00000 0.24309 1.00000
  La4 La 0.01576 0.24309 1.00000 1.00000
  La5 La 0.77266 0.75691 0.75691 1.00000
  La6 La 0.55920 0.36526 0.36526 1.00000
  Pm1 Pm 0.63861 0.49564 0.00000 1.00000
  Pm2 Pm 0.63861 0.00000 0.49564 1.00000
  Pm3 Pm 0.14297 0.50436 0.50436 1.00000
  Pr1 Pr 0.48954 1.00000 1.00000 1.00000
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