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La7Pr3

Alexandria ALEX

Alex-ID: agm044281065 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La7Pr3
Alex-ID
agm044281065
Elements
2
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
732.11
ų
Cell a
9.8568
Å
Cell b
9.8568
Å
Cell c
11.7530
Å
α angle
53.41
°
β angle
126.59
°
γ angle
115.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr3
La
14.00 · 70.0%
Pr
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-97.4578
eV
Raw total energy
-97.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.6426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_411_spg15

Decomposition

La5Pr La2Pr

Computed at

2025-01-22 18:41:21

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: agm044281065).

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 agm044281065
data_agm044281065
_cell_length_a     9.85680
_cell_length_b     9.85680
_cell_length_c     11.75299
_cell_angle_alpha  53.41242
_cell_angle_beta   126.58758
_cell_angle_gamma  115.03329
_cell_volume       732.10565
_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 0.97563 0.77515 0.65011 1.00000
  La2 La 0.02437 0.22485 0.34989 1.00000
  La3 La 0.22485 0.02437 0.15011 1.00000
  La4 La 0.77515 0.97563 0.84989 1.00000
  La5 La 0.87362 0.87362 0.25000 1.00000
  La6 La 0.12638 0.12638 0.75000 1.00000
  La7 La 0.27531 0.47381 0.85076 1.00000
  La8 La 0.47381 0.27531 0.64924 1.00000
  La9 La 0.72469 0.52619 0.14924 1.00000
  La10 La 0.52619 0.72469 0.35076 1.00000
  La11 La 0.42546 0.82652 0.94910 1.00000
  La12 La 0.57454 0.17348 0.05090 1.00000
  La13 La 0.17348 0.57454 0.44910 1.00000
  La14 La 0.82652 0.42546 0.55090 1.00000
  Pr1 Pr 0.37598 0.37598 0.25000 1.00000
  Pr2 Pr 0.62402 0.62402 0.75000 1.00000
  Pr3 Pr 0.32426 0.92434 0.55002 1.00000
  Pr4 Pr 0.67574 0.07566 0.44998 1.00000
  Pr5 Pr 0.07566 0.67574 0.05002 1.00000
  Pr6 Pr 0.92434 0.32426 0.94998 1.00000
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