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LaPrP2

Alexandria ALEX

Alex-ID: agm005668019 · Space group: C2/c (#15)

Basic Information

Formula
LaPrP2
Alex-ID
agm005668019
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.36
ų
Cell a
7.3447
Å
Cell b
7.3425
Å
Cell c
9.4831
Å
α angle
104.97
°
β angle
104.98
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrP2
La
4.00 · 25.0%
Pr
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.5457
eV/atom
Corrected total energy
-106.8561
eV
Raw total energy
-106.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.7382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

LaPr5P6 La5PrP6

Computed at

2023-07-13 07:43:21.827034

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: agm005668019).

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 agm005668019
data_agm005668019
_cell_length_a     7.34472
_cell_length_b     7.34254
_cell_length_c     9.48312
_cell_angle_alpha  104.97398
_cell_angle_beta   104.98309
_cell_angle_gamma  109.41983
_cell_volume       431.35925
_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 0.93753 0.18753 0.87506 1.00000
  La2 La 0.06247 0.81247 0.12494 1.00000
  La3 La 0.18750 0.43750 0.37500 1.00000
  La4 La 0.81250 0.56250 0.62500 1.00000
  Pr1 Pr 0.31249 0.06249 0.62499 1.00000
  Pr2 Pr 0.56247 0.31247 0.12495 1.00000
  Pr3 Pr 0.68751 0.93751 0.37501 1.00000
  Pr4 Pr 0.43753 0.68753 0.87505 1.00000
  P1 P 0.68488 0.43657 0.87496 1.00000
  P2 P 0.19007 0.93839 0.87496 1.00000
  P3 P 0.31512 0.56343 0.12504 1.00000
  P4 P 0.80993 0.06161 0.12504 1.00000
  P5 P 0.93663 0.68832 0.37493 1.00000
  P6 P 0.56171 0.81339 0.62507 1.00000
  P7 P 0.06337 0.31168 0.62507 1.00000
  P8 P 0.43829 0.18661 0.37493 1.00000
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