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La(ErRh)2

Alexandria ALEX

Alex-ID: agm012108167 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La(ErRh)2
Alex-ID
agm012108167
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
122.61
ų
Cell a
7.9014
Å
Cell b
7.9014
Å
Cell c
3.5995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ErRh)2
La
1.00 · 20.0%
Er
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.7163
eV/atom
Corrected total energy
-32.3373
eV
Raw total energy
-32.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9710
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Er5Rh3 La7Rh3 ErRh

Computed at

2024-07-19 16:36:13.206448

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: agm012108167).

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 agm012108167
data_agm012108167
_cell_length_a     7.90137
_cell_length_b     7.90137
_cell_length_c     3.59949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.93376
_cell_volume       122.61043
_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
  Er1 Er 0.83748 0.16252 0.50000 1.00000
  Er2 Er 0.16252 0.83748 0.50000 1.00000
  Rh1 Rh 0.68070 0.31930 0.00000 1.00000
  Rh2 Rh 0.31930 0.68070 0.00000 1.00000
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