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LaZnRh

Alexandria ALEX

Alex-ID: agm003598549 · Space group: C2/m (#12)

Basic Information

Formula
LaZnRh
Alex-ID
agm003598549
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.79
ų
Cell a
4.1072
Å
Cell b
5.5000
Å
Cell c
6.5697
Å
α angle
74.36
°
β angle
71.78
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnRh
La
2.00 · 33.3%
Zn
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.6241
eV/atom
Corrected total energy
-30.8586
eV
Raw total energy
-30.8586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.9210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

LaZnRh

Computed at

2022-03-10 07:51:32.377274

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: agm003598549).

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 agm003598549
data_agm003598549
_cell_length_a     4.10724
_cell_length_b     5.49999
_cell_length_c     6.56966
_cell_angle_alpha  74.36016
_cell_angle_beta   71.78450
_cell_angle_gamma  68.07538
_cell_volume       128.79166
_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 0.93580 0.81962 0.30879 1.00000
  La2 La 0.06420 0.18038 0.69121 1.00000
  Zn1 Zn 0.31296 0.30219 0.07190 1.00000
  Zn2 Zn 0.68704 0.69781 0.92810 1.00000
  Rh1 Rh 0.65814 0.36714 0.31659 1.00000
  Rh2 Rh 0.34186 0.63286 0.68341 1.00000
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