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La2Ag2HgPd5

Alexandria ALEX

Alex-ID: agm005139902 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Ag2HgPd5
Alex-ID
agm005139902
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
404.48
ų
Cell a
4.1407
Å
Cell b
9.8836
Å
Cell c
9.8836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ag2HgPd5
La
4.00 · 20.0%
Ag
4.00 · 20.0%
Hg
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.4682
eV/atom
Corrected total energy
-93.1288
eV
Raw total energy
-93.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

La6Hg4Pd13 La4HgPd12 Ag

Computed at

2022-07-15 02:31:18.808136

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: agm005139902).

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 agm005139902
data_agm005139902
_cell_length_a     4.14070
_cell_length_b     9.88357
_cell_length_c     9.88357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.48344
_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 0.67716 0.17716 1.00000
  La2 La 0.00000 0.32284 0.82284 1.00000
  La3 La 0.00000 0.17716 0.32284 1.00000
  La4 La 0.00000 0.82284 0.67716 1.00000
  Ag1 Ag 0.00000 0.12167 0.62167 1.00000
  Ag2 Ag 0.00000 0.87833 0.37833 1.00000
  Ag3 Ag 0.00000 0.62167 0.87833 1.00000
  Ag4 Ag 0.00000 0.37833 0.12167 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20213 0.06199 1.00000
  Pd2 Pd 0.50000 0.79787 0.93801 1.00000
  Pd3 Pd 0.50000 0.06199 0.79787 1.00000
  Pd4 Pd 0.50000 0.70213 0.43801 1.00000
  Pd5 Pd 0.50000 0.93801 0.20213 1.00000
  Pd6 Pd 0.50000 0.29787 0.56199 1.00000
  Pd7 Pd 0.50000 0.56199 0.70213 1.00000
  Pd8 Pd 0.50000 0.43801 0.29787 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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