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La5PrPt2

Alexandria ALEX

Alex-ID: agm006016722 · Space group: Cmcm (#63)

Basic Information

Formula
La5PrPt2
Alex-ID
agm006016722
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
525.72
ų
Cell a
3.9681
Å
Cell b
7.1847
Å
Cell c
19.1862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrPt2
La
10.00 · 62.5%
Pr
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.5259
eV/atom
Corrected total energy
-91.6091
eV
Raw total energy
-91.6091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
21.2552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

La3Pr5 La7Pt3 Pr

Computed at

2023-08-27 04:56:43

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: agm006016722).

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 agm006016722
data_agm006016722
_cell_length_a     3.96813
_cell_length_b     7.18468
_cell_length_c     19.18617
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  106.03071
_cell_volume       525.72254
_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 0.94394 0.88789 0.90973 1.00000
  La2 La 0.94394 0.88789 0.59027 1.00000
  La3 La 0.33053 0.66106 0.43999 1.00000
  La4 La 0.33053 0.66106 0.06001 1.00000
  La5 La 0.56029 0.12058 0.25000 1.00000
  La6 La 0.43971 0.87942 0.75000 1.00000
  La7 La 0.66947 0.33894 0.56001 1.00000
  La8 La 0.66947 0.33894 0.93999 1.00000
  La9 La 0.05606 0.11211 0.09027 1.00000
  La10 La 0.05606 0.11211 0.40973 1.00000
  Pr1 Pr 0.71377 0.42755 0.75000 1.00000
  Pr2 Pr 0.28623 0.57245 0.25000 1.00000
  Pt1 Pt 0.70670 0.41339 0.36649 1.00000
  Pt2 Pt 0.70670 0.41339 0.13351 1.00000
  Pt3 Pt 0.29330 0.58661 0.63351 1.00000
  Pt4 Pt 0.29330 0.58661 0.86649 1.00000
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