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La2Zn12Rh5

Alexandria ALEX

Alex-ID: agm005679779 · Space group: R-3m (#166)

Basic Information

Formula
La2Zn12Rh5
Alex-ID
agm005679779
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.33
ų
Cell a
6.8695
Å
Cell b
6.8695
Å
Cell c
6.8695
Å
α angle
83.48
°
β angle
83.48
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn12Rh5
La
2.00 · 10.5%
Zn
12.00 · 63.2%
Rh
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.3876
eV/atom
Corrected total energy
-69.3155
eV
Raw total energy
-69.3155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

LaZn3Rh2 Zn3Rh La2Zn17

Computed at

2023-06-26 15:36:03.895965

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: agm005679779).

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 agm005679779
data_agm005679779
_cell_length_a     6.86953
_cell_length_b     6.86953
_cell_length_c     6.86953
_cell_angle_alpha  83.47908
_cell_angle_beta   83.47907
_cell_angle_gamma  83.47908
_cell_volume       318.32647
_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 0.67681 0.67681 0.67681 1.00000
  La2 La 0.32319 0.32319 0.32319 1.00000
  Zn1 Zn 0.28537 0.71463 1.00000 1.00000
  Zn2 Zn 0.71463 1.00000 0.28537 1.00000
  Zn3 Zn 0.00000 0.28537 0.71463 1.00000
  Zn4 Zn 0.71463 0.28537 0.00000 1.00000
  Zn5 Zn 0.28537 0.00000 0.71463 1.00000
  Zn6 Zn 1.00000 0.71463 0.28537 1.00000
  Zn7 Zn 0.34489 0.34489 0.84698 1.00000
  Zn8 Zn 0.34489 0.84698 0.34489 1.00000
  Zn9 Zn 0.84698 0.34489 0.34489 1.00000
  Zn10 Zn 0.65511 0.15302 0.65511 1.00000
  Zn11 Zn 0.65511 0.65511 0.15302 1.00000
  Zn12 Zn 0.15302 0.65511 0.65511 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.89941 0.89941 0.89941 1.00000
  Rh5 Rh 0.10059 0.10059 0.10059 1.00000
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