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La5PrAlHg2

Alexandria ALEX

Alex-ID: agm005147236 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5PrAlHg2
Alex-ID
agm005147236
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
600.30
ų
Cell a
10.0774
Å
Cell b
7.7181
Å
Cell c
7.7181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrAlHg2
La
10.00 · 55.6%
Pr
2.00 · 11.1%
Al
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-69.9347
eV
Raw total energy
-69.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3827
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_203_spg127

Decomposition

La2Hg LaAl Pr

Computed at

2023-01-06 13:40:34.614151

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: agm005147236).

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 agm005147236
data_agm005147236
_cell_length_a     10.07742
_cell_length_b     7.71808
_cell_length_c     7.71808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.29898
_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 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.23064 0.21428 0.71428 1.00000
  La4 La 0.23064 0.78572 0.28572 1.00000
  La5 La 0.23064 0.28572 0.21428 1.00000
  La6 La 0.23064 0.71428 0.78572 1.00000
  La7 La 0.76936 0.21428 0.71428 1.00000
  La8 La 0.76936 0.71428 0.78572 1.00000
  La9 La 0.76936 0.78572 0.28572 1.00000
  La10 La 0.76936 0.28572 0.21428 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.62445 0.12445 1.00000
  Hg2 Hg 0.50000 0.12445 0.37555 1.00000
  Hg3 Hg 0.50000 0.87555 0.62445 1.00000
  Hg4 Hg 0.50000 0.37555 0.87555 1.00000
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