Navigation

HEAS Data Platform · Materials Science Database

La2AgRhAu

Alexandria ALEX

Alex-ID: agm005002136 · Space group: P2_1/m (#11)

Basic Information

Formula
La2AgRhAu
Alex-ID
agm005002136
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
248.89
ų
Cell a
4.2557
Å
Cell b
8.1275
Å
Cell c
7.7110
Å
α angle
111.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AgRhAu
La
4.00 · 40.0%
Ag
2.00 · 20.0%
Rh
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.6385
eV/atom
Corrected total energy
-53.0545
eV
Raw total energy
-53.0545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

LaAgAu LaRh

Computed at

2022-07-05 02:54:23.298271

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: agm005002136).

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 agm005002136
data_agm005002136
_cell_length_a     4.25569
_cell_length_b     8.12745
_cell_length_c     7.71104
_cell_angle_alpha  111.06348
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.88818
_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 0.87437 0.63952 1.00000
  La2 La 0.75000 0.71413 0.02318 1.00000
  La3 La 0.25000 0.12563 0.36048 1.00000
  La4 La 0.25000 0.28587 0.97682 1.00000
  Ag1 Ag 0.25000 0.54484 0.64595 1.00000
  Ag2 Ag 0.75000 0.45516 0.35405 1.00000
  Rh1 Rh 0.25000 0.89254 0.89706 1.00000
  Rh2 Rh 0.75000 0.10746 0.10294 1.00000
  Au1 Au 0.25000 0.69684 0.31973 1.00000
  Au2 Au 0.75000 0.30316 0.68027 1.00000
Get direct link