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La(PrAg2)2

Alexandria ALEX

Alex-ID: agm006010968 · Space group: I4/mmm (#139)

Basic Information

Formula
La(PrAg2)2
Alex-ID
agm006010968
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.65
ų
Cell a
6.4517
Å
Cell b
6.4517
Å
Cell c
6.4517
Å
α angle
114.21
°
β angle
107.15
°
γ angle
107.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrAg2)2
Pr
2.00 · 28.6%
Ag
4.00 · 57.1%
La
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-26.2342
eV
Raw total energy
-26.2342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_444_spg5

Decomposition

LaAg2 PrAg

Computed at

2023-08-28 00:53:36

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: agm006010968).

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 agm006010968
data_agm006010968
_cell_length_a     6.45166
_cell_length_b     6.45166
_cell_length_c     6.45165
_cell_angle_alpha  114.21181
_cell_angle_beta   107.15421
_cell_angle_gamma  107.15421
_cell_volume       205.65385
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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