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La2PrZn6

Alexandria ALEX

Alex-ID: agm016572283 · Space group: R-3m (#166)

Basic Information

Formula
La2PrZn6
Alex-ID
agm016572283
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.34
ų
Cell a
5.8916
Å
Cell b
5.8916
Å
Cell c
5.8916
Å
α angle
86.40
°
β angle
86.40
°
γ angle
86.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrZn6
La
2.00 · 22.2%
Pr
1.00 · 11.1%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-25.3733
eV
Raw total energy
-25.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1012
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C6_546_spg148

Decomposition

LaZn2 PrZn2

Computed at

2025-02-03 10:49:40

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: agm016572283).

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 agm016572283
data_agm016572283
_cell_length_a     5.89162
_cell_length_b     5.89162
_cell_length_c     5.89162
_cell_angle_alpha  86.40254
_cell_angle_beta   86.40254
_cell_angle_gamma  86.40254
_cell_volume       203.34429
_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 0.66415 0.66415 0.66415 1.00000
  La2 La 0.33585 0.33585 0.33585 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.16495 0.83505 1.00000
  Zn2 Zn 0.16495 0.83505 0.50000 1.00000
  Zn3 Zn 0.50000 0.83505 0.16495 1.00000
  Zn4 Zn 0.16495 0.50000 0.83505 1.00000
  Zn5 Zn 0.83505 0.16495 0.50000 1.00000
  Zn6 Zn 0.83505 0.50000 0.16495 1.00000
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