Navigation

HEAS Data Platform · Materials Science Database

La(PrAu2)2

Alexandria ALEX

Alex-ID: agm014202111 · Space group: Immm (#71)

Basic Information

Formula
La(PrAu2)2
Alex-ID
agm014202111
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.09
ų
Cell a
10.7016
Å
Cell b
10.7016
Å
Cell c
10.7016
Å
α angle
158.83
°
β angle
155.26
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrAu2)2
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.7902
eV/atom
Corrected total energy
-33.1364
eV
Raw total energy
-33.1364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2556_spg71

Decomposition

LaAu2 PrAu

Computed at

2025-06-24 08:05:42

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: agm014202111).

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 agm014202111
data_agm014202111
_cell_length_a     10.70157
_cell_length_b     10.70157
_cell_length_c     10.70157
_cell_angle_alpha  158.82713
_cell_angle_beta   155.26150
_cell_angle_gamma  32.78355
_cell_volume       185.08763
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.81501 0.31501 0.50000 1.00000
  Pr2 Pr 0.18499 0.68499 0.50000 1.00000
  Au1 Au 0.65525 0.15525 0.50000 1.00000
  Au2 Au 0.34475 0.84475 0.50000 1.00000
  Au3 Au 0.06699 0.06699 0.00000 1.00000
  Au4 Au 0.93301 0.93301 0.00000 1.00000
Get direct link