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La3PrHg3

Alexandria ALEX

Alex-ID: agm005994043 · Space group: Cmmm (#65)

Basic Information

Formula
La3PrHg3
Alex-ID
agm005994043
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
451.41
ų
Cell a
7.7589
Å
Cell b
7.7589
Å
Cell c
7.4987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrHg3
La
6.00 · 42.9%
Pr
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-45.6651
eV
Raw total energy
-45.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.6147
Total magnetisation
2.8821
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LaPrHg LaHg

Computed at

2023-08-06 03:28:49.796089

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: agm005994043).

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 agm005994043
data_agm005994043
_cell_length_a     7.75893
_cell_length_b     7.75893
_cell_length_c     7.49870
_cell_angle_alpha  89.99913
_cell_angle_beta   89.99913
_cell_angle_gamma  89.45861
_cell_volume       451.40902
_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 0.25496 0.25496 0.49986 1.00000
  La2 La 0.25957 0.74043 0.50000 1.00000
  La3 La 0.74043 0.25957 0.50000 1.00000
  La4 La 0.25820 0.74180 1.00000 1.00000
  La5 La 0.74180 0.25820 0.00000 1.00000
  La6 La 0.74504 0.74504 0.50014 1.00000
  Pr1 Pr 0.25163 0.25163 0.00010 1.00000
  Pr2 Pr 0.74837 0.74837 0.99990 1.00000
  Hg1 Hg 0.00009 0.00009 0.74928 1.00000
  Hg2 Hg 0.50009 0.99992 0.24794 1.00000
  Hg3 Hg 0.99992 0.50009 0.24794 1.00000
  Hg4 Hg 0.49991 0.00008 0.75206 1.00000
  Hg5 Hg 0.00008 0.49991 0.75206 1.00000
  Hg6 Hg 0.99991 0.99991 0.25072 1.00000
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