Navigation

HEAS Data Platform · Materials Science Database

LaPa2Cu5

Alexandria ALEX

Alex-ID: agm012735567 · Space group: Immm (#71)

Basic Information

Formula
LaPa2Cu5
Alex-ID
agm012735567
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.50
ų
Cell a
7.6990
Å
Cell b
7.6990
Å
Cell c
7.6990
Å
α angle
153.64
°
β angle
129.00
°
γ angle
58.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPa2Cu5
La
1.00 · 12.5%
Pa
2.00 · 25.0%
Cu
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
0.1563
eV/atom
Corrected total energy
-43.4741
eV
Raw total energy
-43.4741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
10.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

LaCu5 Pa

Computed at

2024-07-09 02:37:59.829139

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: agm012735567).

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 agm012735567
data_agm012735567
_cell_length_a     7.69902
_cell_length_b     7.69902
_cell_length_c     7.69902
_cell_angle_alpha  153.63805
_cell_angle_beta   128.99936
_cell_angle_gamma  58.31030
_cell_volume       156.49798
_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 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.25388 0.25388 0.00000 1.00000
  Pa2 Pa 0.74612 0.74612 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.41226 0.10007 0.31219 1.00000
  Cu3 Cu 0.58774 0.89993 0.68781 1.00000
  Cu4 Cu 0.21213 0.89993 0.31219 1.00000
  Cu5 Cu 0.78787 0.10007 0.68781 1.00000
Get direct link