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La6Pm2Pr3Y

Alexandria ALEX

Alex-ID: agm030057029 · Space group: C2/m (#12)

Basic Information

Formula
La6Pm2Pr3Y
Alex-ID
agm030057029
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.77
ų
Cell a
6.4365
Å
Cell b
6.4365
Å
Cell c
12.2097
Å
α angle
84.94
°
β angle
95.06
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pm2Pr3Y
La
6.00 · 50.0%
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-59.7532
eV
Raw total energy
-59.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.6271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

LaY2 LaPr La2Pr LaPm

Computed at

2025-03-02 05:50:19

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: agm030057029).

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 agm030057029
data_agm030057029
_cell_length_a     6.43648
_cell_length_b     6.43648
_cell_length_c     12.20973
_cell_angle_alpha  84.94037
_cell_angle_beta   95.05963
_cell_angle_gamma  59.90635
_cell_volume       430.76508
_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 0.41589 0.91747 0.24730 1.00000
  La2 La 0.25113 0.74887 0.75257 1.00000
  La3 La 0.58411 0.08253 0.75270 1.00000
  La4 La 0.08253 0.58411 0.24730 1.00000
  La5 La 0.74887 0.25113 0.24743 1.00000
  La6 La 0.91747 0.41589 0.75270 1.00000
  Pm1 Pm 0.33313 0.33313 0.00000 1.00000
  Pm2 Pm 0.66687 0.66687 0.00000 1.00000
  Pr1 Pr 0.16664 0.16664 0.50000 1.00000
  Pr2 Pr 0.83337 0.83337 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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