Navigation

HEAS Data Platform · Materials Science Database

LaCu2Ag

Alexandria ALEX

Alex-ID: agm005802228 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCu2Ag
Alex-ID
agm005802228
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.32
ų
Cell a
4.0909
Å
Cell b
4.0758
Å
Cell c
9.8057
Å
α angle
92.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu2Ag
La
2.00 · 25.0%
Cu
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.1412
eV/atom
Corrected total energy
-33.3268
eV
Raw total energy
-33.3268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
4.1493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4390_spg11

Decomposition

LaCu5 LaCu2 LaAg2

Computed at

2023-07-12 00:42:50.858727

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: agm005802228).

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 agm005802228
data_agm005802228
_cell_length_a     4.09088
_cell_length_b     4.07582
_cell_length_c     9.80566
_cell_angle_alpha  92.67361
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       163.31879
_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 0.75000 0.72123 0.24917 1.00000
  La2 La 0.25000 0.27877 0.75083 1.00000
  Cu1 Cu 0.75000 0.24555 0.50000 1.00000
  Cu2 Cu 0.25000 0.75445 0.50000 1.00000
  Cu3 Cu 0.75000 0.76278 0.64349 1.00000
  Cu4 Cu 0.25000 0.23722 0.35651 1.00000
  Ag1 Ag 0.75000 0.80073 0.92251 1.00000
  Ag2 Ag 0.25000 0.19927 0.07749 1.00000
Get direct link