Navigation

HEAS Data Platform · Materials Science Database

La2PrHg2

Alexandria ALEX

Alex-ID: agm044157355 · Space group: I4/mmm (#139)

Basic Information

Formula
La2PrHg2
Alex-ID
agm044157355
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.09
ų
Cell a
10.4362
Å
Cell b
10.4362
Å
Cell c
10.4362
Å
α angle
158.46
°
β angle
158.46
°
γ angle
30.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrHg2
La
2.00 · 40.0%
Pr
1.00 · 20.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-17.1495
eV
Raw total energy
-17.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.9550
Total magnetisation
0.8620
μB

Additional Information

Prototype ID

AB2C2_557_spg2

Decomposition

LaPrHg LaHg

Computed at

2025-04-13 23:00:47

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: agm044157355).

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 agm044157355
data_agm044157355
_cell_length_a     10.43622
_cell_length_b     10.43622
_cell_length_c     10.43622
_cell_angle_alpha  158.46198
_cell_angle_beta   158.46198
_cell_angle_gamma  30.64428
_cell_volume       153.09376
_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 0.81034 0.81034 0.00000 1.00000
  La2 La 0.18966 0.18966 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.59806 0.59806 0.00000 1.00000
  Hg2 Hg 0.40194 0.40194 0.00000 1.00000
Get direct link