Navigation

HEAS Data Platform · Materials Science Database

La2Pr5Zn2Hg

Alexandria ALEX

Alex-ID: agm005142138 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Pr5Zn2Hg
Alex-ID
agm005142138
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
636.54
ų
Cell a
3.8868
Å
Cell b
12.7973
Å
Cell c
12.7973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Zn2Hg
La
4.00 · 20.0%
Pr
10.00 · 50.0%
Zn
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.1758
eV/atom
Corrected total energy
-76.9005
eV
Raw total energy
-76.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2212
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pr2Zn La2ZnHg Pr

Computed at

2022-07-15 06:45:21.132120

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: agm005142138).

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 agm005142138
data_agm005142138
_cell_length_a     3.88675
_cell_length_b     12.79732
_cell_length_c     12.79732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.53836
_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 0.00000 0.68159 0.18159 1.00000
  La2 La 0.00000 0.31841 0.81841 1.00000
  La3 La 0.00000 0.18159 0.31841 1.00000
  La4 La 0.00000 0.81841 0.68159 1.00000
  Pr1 Pr 0.50000 0.20083 0.05292 1.00000
  Pr2 Pr 0.50000 0.79917 0.94708 1.00000
  Pr3 Pr 0.50000 0.05292 0.79917 1.00000
  Pr4 Pr 0.50000 0.70083 0.44708 1.00000
  Pr5 Pr 0.50000 0.94708 0.20083 1.00000
  Pr6 Pr 0.50000 0.29917 0.55292 1.00000
  Pr7 Pr 0.50000 0.55292 0.70083 1.00000
  Pr8 Pr 0.50000 0.44708 0.29917 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.13018 0.63018 1.00000
  Zn2 Zn 0.00000 0.86982 0.36982 1.00000
  Zn3 Zn 0.00000 0.63018 0.86982 1.00000
  Zn4 Zn 0.00000 0.36982 0.13018 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
Get direct link