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La2AgRh2

Alexandria ALEX

Alex-ID: agm005835482 · Space group: Immm (#71)

Basic Information

Formula
La2AgRh2
Alex-ID
agm005835482
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.27
ų
Cell a
4.5865
Å
Cell b
5.6112
Å
Cell c
5.6109
Å
α angle
64.72
°
β angle
65.88
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AgRh2
La
2.00 · 40.0%
Ag
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.5974
eV/atom
Corrected total energy
-30.3960
eV
Raw total energy
-30.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

LaAg5 LaRh2 LaRh

Computed at

2023-08-04 06:16:28.572799

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: agm005835482).

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 agm005835482
data_agm005835482
_cell_length_a     4.58655
_cell_length_b     5.61117
_cell_length_c     5.61086
_cell_angle_alpha  64.71788
_cell_angle_beta   65.87551
_cell_angle_gamma  65.87694
_cell_volume       114.26828
_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 0.70696 0.79305 0.29304 1.00000
  La2 La 0.29304 0.20695 0.70696 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 1.00000 0.22969 0.27031 1.00000
  Rh2 Rh 0.00000 0.77031 0.72969 1.00000
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