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La7Pr2

Alexandria ALEX

Alex-ID: agm009986705 · Space group: C2/m (#12)

Basic Information

Formula
La7Pr2
Alex-ID
agm009986705
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.85
ų
Cell a
6.4459
Å
Cell b
6.4459
Å
Cell c
15.3515
Å
α angle
69.67
°
β angle
69.67
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr2
La
7.00 · 77.8%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-43.9891
eV
Raw total energy
-43.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_171_spg12

Decomposition

La5Pr La2Pr

Computed at

2024-05-04 12:24:06.212624

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: agm009986705).

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 agm009986705
data_agm009986705
_cell_length_a     6.44587
_cell_length_b     6.44587
_cell_length_c     15.35154
_cell_angle_alpha  69.67317
_cell_angle_beta   69.67317
_cell_angle_gamma  33.47460
_cell_volume       327.85231
_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 0.66716 0.66716 0.33311 1.00000
  La2 La 0.33284 0.33284 0.66689 1.00000
  La3 La 0.44478 0.44478 0.22199 1.00000
  La4 La 0.55522 0.55522 0.77801 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.77700 0.77700 0.88852 1.00000
  La7 La 0.22300 0.22300 0.11148 1.00000
  Pr1 Pr 0.11132 0.11132 0.55531 1.00000
  Pr2 Pr 0.88868 0.88868 0.44469 1.00000
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