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La4Pr2Zn

Alexandria ALEX

Alex-ID: agm016797614 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Pr2Zn
Alex-ID
agm016797614
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.37
ų
Cell a
3.7574
Å
Cell b
3.7574
Å
Cell c
17.0179
Å
α angle
83.72
°
β angle
96.28
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2Zn
La
4.00 · 57.1%
Pr
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-31.1141
eV
Raw total energy
-31.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.6120
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

La3Pr5 La4Zn3 La4Zn

Computed at

2025-05-18 13:21:40

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: agm016797614).

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 agm016797614
data_agm016797614
_cell_length_a     3.75742
_cell_length_b     3.75742
_cell_length_c     17.01791
_cell_angle_alpha  83.72500
_cell_angle_beta   96.27500
_cell_angle_gamma  89.95950
_cell_volume       237.37220
_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 0.94474 0.05526 0.38983 1.00000
  La2 La 0.05526 0.94474 0.61017 1.00000
  La3 La 0.63453 0.36547 0.76856 1.00000
  La4 La 0.36547 0.63453 0.23144 1.00000
  Pr1 Pr 0.78875 0.21125 0.07764 1.00000
  Pr2 Pr 0.21125 0.78875 0.92236 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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