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La3Pr2Zn

Alexandria ALEX

Alex-ID: agm034168389 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La3Pr2Zn
Alex-ID
agm034168389
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.68
ų
Cell a
9.6038
Å
Cell b
9.6038
Å
Cell c
3.8317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2Zn
La
3.00 · 50.0%
Pr
2.00 · 33.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-26.0350
eV
Raw total energy
-26.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0994
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

La3Pr5 La4Zn3 La4Zn

Computed at

2025-04-13 18:16:06

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: agm034168389).

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 agm034168389
data_agm034168389
_cell_length_a     9.60378
_cell_length_b     9.60378
_cell_length_c     3.83174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.20250
_cell_volume       201.68439
_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 0.36338 0.63662 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.63662 0.36338 0.50000 1.00000
  Pr1 Pr 0.81592 0.18408 0.00000 1.00000
  Pr2 Pr 0.18408 0.81592 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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