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LaPrCu

Alexandria ALEX

Alex-ID: agm005662589 · Space group: Amm2 (#38)

Basic Information

Formula
LaPrCu
Alex-ID
agm005662589
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
514.20
ų
Cell a
8.3444
Å
Cell b
8.9588
Å
Cell c
8.9588
Å
α angle
68.22
°
β angle
62.24
°
γ angle
62.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrCu
La
6.00 · 33.3%
Pr
6.00 · 33.3%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-83.9640
eV
Raw total energy
-83.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Pr LaCu

Computed at

2023-06-19 15:24:56.733837

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: agm005662589).

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 agm005662589
data_agm005662589
_cell_length_a     8.34438
_cell_length_b     8.95883
_cell_length_c     8.95883
_cell_angle_alpha  68.21608
_cell_angle_beta   62.24401
_cell_angle_gamma  62.24401
_cell_volume       514.20204
_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 0.13197 0.05755 0.55755 1.00000
  La2 La 0.74707 0.94245 0.44245 1.00000
  La3 La 0.33758 0.75019 0.25019 1.00000
  La4 La 0.33795 0.24981 0.74981 1.00000
  La5 La 0.74739 0.44238 0.94238 1.00000
  La6 La 0.13216 0.55762 0.05762 1.00000
  Pr1 Pr 0.02374 0.00000 1.00000 1.00000
  Pr2 Pr 0.02374 0.50000 0.50000 1.00000
  Pr3 Pr 0.76895 0.35908 0.35859 1.00000
  Pr4 Pr 0.48662 0.64092 0.64141 1.00000
  Pr5 Pr 0.48662 0.14141 0.14092 1.00000
  Pr6 Pr 0.76895 0.85859 0.85908 1.00000
  Cu1 Cu 0.71651 0.24983 0.74983 1.00000
  Cu2 Cu 0.71618 0.75017 0.25017 1.00000
  Cu3 Cu 0.12716 0.15652 0.15622 1.00000
  Cu4 Cu 0.43990 0.84348 0.84378 1.00000
  Cu5 Cu 0.43990 0.34378 0.34348 1.00000
  Cu6 Cu 0.12716 0.65622 0.65652 1.00000
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