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La3Zn9Rh2

Alexandria ALEX

Alex-ID: agm005605178 · Space group: Immm (#71)

Basic Information

Formula
La3Zn9Rh2
Alex-ID
agm005605178
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.48
ų
Cell a
4.4841
Å
Cell b
8.2197
Å
Cell c
8.2197
Å
α angle
70.71
°
β angle
74.17
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn9Rh2
La
3.00 · 21.4%
Zn
9.00 · 64.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.4164
eV/atom
Corrected total energy
-46.8192
eV
Raw total energy
-46.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

LaZn2Rh LaZn3Rh2 LaZn4

Computed at

2023-06-15 07:04:50.107269

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: agm005605178).

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 agm005605178
data_agm005605178
_cell_length_a     4.48413
_cell_length_b     8.21968
_cell_length_c     8.21968
_cell_angle_alpha  70.70814
_cell_angle_beta   74.17097
_cell_angle_gamma  74.17097
_cell_volume       269.48396
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.69608 0.30392 0.30392 1.00000
  La3 La 0.30392 0.69608 0.69608 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65608 0.98783 0.70001 1.00000
  Zn3 Zn 0.34392 0.01217 0.29999 1.00000
  Zn4 Zn 0.65608 0.70001 0.98783 1.00000
  Zn5 Zn 0.34392 0.29999 0.01217 1.00000
  Zn6 Zn 0.87704 0.84059 0.40533 1.00000
  Zn7 Zn 0.12296 0.15941 0.59467 1.00000
  Zn8 Zn 0.87704 0.40533 0.84059 1.00000
  Zn9 Zn 0.12296 0.59467 0.15941 1.00000
  Rh1 Rh 0.50000 0.32748 0.67252 1.00000
  Rh2 Rh 0.50000 0.67252 0.32748 1.00000
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