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La2Ag2Pd

Alexandria ALEX

Alex-ID: agm002940643 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Ag2Pd
Alex-ID
agm002940643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.42
ų
Cell a
3.8335
Å
Cell b
3.8335
Å
Cell c
9.2142
Å
α angle
77.99
°
β angle
77.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ag2Pd
Pd
1.00 · 20.0%
Ag
2.00 · 40.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
-0.2955
eV/atom
Corrected total energy
-22.2277
eV
Raw total energy
-22.2277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.4337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

LaAg2 LaPd

Computed at

2017-06-22 23:35:47

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: agm002940643).

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 agm002940643
data_agm002940643
_cell_length_a     3.83355
_cell_length_b     3.83355
_cell_length_c     9.21422
_cell_angle_alpha  77.99346
_cell_angle_beta   77.99346
_cell_angle_gamma  90.00000
_cell_volume       129.42035
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  La1 La 0.40389 0.40389 0.19222 1.00000
  La2 La 0.59611 0.59611 0.80778 1.00000
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