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La7Pm2Pr3

Alexandria ALEX

Alex-ID: agm005607252 · Space group: P2/m (#10)

Basic Information

Formula
La7Pm2Pr3
Alex-ID
agm005607252
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
435.66
ų
Cell a
3.6361
Å
Cell b
6.6334
Å
Cell c
18.6805
Å
α angle
75.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pm2Pr3
La
7.00 · 58.3%
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
0.0594
eV/atom
Corrected total energy
-57.6319
eV
Raw total energy
-57.6319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
19.9487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

LaPm La2Pr LaPr

Computed at

2023-06-13 12:16:57.597146

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: agm005607252).

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 agm005607252
data_agm005607252
_cell_length_a     3.63611
_cell_length_b     6.63343
_cell_length_c     18.68054
_cell_angle_alpha  75.21614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.65554
_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 0.50000 0.23143 0.50825 1.00000
  La2 La 0.50000 0.76857 0.49175 1.00000
  La3 La 0.00000 0.55806 0.16726 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.00000 0.44194 0.83274 1.00000
  La6 La 0.50000 0.95014 0.82999 1.00000
  La7 La 0.50000 0.04986 0.17001 1.00000
  Pm1 Pm 0.50000 0.60775 0.33134 1.00000
  Pm2 Pm 0.50000 0.39225 0.66866 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.11567 0.33625 1.00000
  Pr3 Pr 0.00000 0.88433 0.66375 1.00000
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