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LaZnRh

Alexandria ALEX

Alex-ID: agm017679804 · Space group: P2_1/m (#11)

Basic Information

Formula
LaZnRh
Alex-ID
agm017679804
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
375.84
ų
Cell a
7.3220
Å
Cell b
4.1153
Å
Cell c
12.4732
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnRh
La
6.00 · 33.3%
Zn
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6823
eV/atom
Corrected total energy
-93.6237
eV
Raw total energy
-93.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.7335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

LaZnRh

Computed at

2024-12-12 11:51:03

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: agm017679804).

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 agm017679804
data_agm017679804
_cell_length_a     7.32201
_cell_length_b     4.11525
_cell_length_c     12.47321
_cell_angle_alpha  90.00000
_cell_angle_beta   89.86401
_cell_angle_gamma  90.00000
_cell_volume       375.84052
_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 0.54191 0.25000 0.62533 1.00000
  La2 La 0.95162 0.75000 0.28784 1.00000
  La3 La 0.04838 0.25000 0.71216 1.00000
  La4 La 0.66931 0.25000 0.91991 1.00000
  La5 La 0.45809 0.75000 0.37467 1.00000
  La6 La 0.33069 0.75000 0.08009 1.00000
  Zn1 Zn 0.00314 0.75000 0.91924 1.00000
  Zn2 Zn 0.87140 0.75000 0.53969 1.00000
  Zn3 Zn 0.62866 0.25000 0.19943 1.00000
  Zn4 Zn 0.12860 0.25000 0.46031 1.00000
  Zn5 Zn 0.37134 0.75000 0.80057 1.00000
  Zn6 Zn 0.99686 0.25000 0.08076 1.00000
  Rh1 Rh 0.76060 0.75000 0.08653 1.00000
  Rh2 Rh 0.25181 0.25000 0.24664 1.00000
  Rh3 Rh 0.75327 0.25000 0.42225 1.00000
  Rh4 Rh 0.23940 0.25000 0.91347 1.00000
  Rh5 Rh 0.24673 0.75000 0.57775 1.00000
  Rh6 Rh 0.74819 0.75000 0.75336 1.00000
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