Navigation

HEAS Data Platform · Materials Science Database

La5Pr2ThZn2

Alexandria ALEX

Alex-ID: agm005142140 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5Pr2ThZn2
Alex-ID
agm005142140
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
675.34
ų
Cell a
3.8167
Å
Cell b
13.3021
Å
Cell c
13.3021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2ThZn2
La
10.00 · 50.0%
Pr
4.00 · 20.0%
Th
2.00 · 10.0%
Zn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-88.2870
eV
Raw total energy
-88.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

La4Zn3 La3Pr5 La4Zn LaTh4

Computed at

2022-07-15 07:06:05.412666

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: agm005142140).

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 agm005142140
data_agm005142140
_cell_length_a     3.81665
_cell_length_b     13.30205
_cell_length_c     13.30205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       675.33616
_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 0.50000 0.21052 0.05185 1.00000
  La2 La 0.50000 0.78948 0.94815 1.00000
  La3 La 0.50000 0.05185 0.78948 1.00000
  La4 La 0.50000 0.71052 0.44815 1.00000
  La5 La 0.50000 0.94815 0.21052 1.00000
  La6 La 0.50000 0.28948 0.55185 1.00000
  La7 La 0.50000 0.55185 0.71052 1.00000
  La8 La 0.50000 0.44815 0.28948 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.68302 0.18302 1.00000
  Pr2 Pr 0.00000 0.31698 0.81698 1.00000
  Pr3 Pr 0.00000 0.18302 0.31698 1.00000
  Pr4 Pr 0.00000 0.81698 0.68302 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.12803 0.62803 1.00000
  Zn2 Zn 0.00000 0.87197 0.37197 1.00000
  Zn3 Zn 0.00000 0.62803 0.87197 1.00000
  Zn4 Zn 0.00000 0.37197 0.12803 1.00000
Get direct link