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Pr2AgAs4Pd3

Alexandria ALEX

Alex-ID: agm004530400 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2AgAs4Pd3
Alex-ID
agm004530400
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
202.74
ų
Cell a
4.4601
Å
Cell b
4.4601
Å
Cell c
10.1919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AgAs4Pd3
Pr
2.00 · 20.0%
Ag
1.00 · 10.0%
As
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.7771
eV/atom
Corrected total energy
-54.3668
eV
Raw total energy
-54.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Pr(AsPd)2 As2Pd PrAs Ag

Computed at

2022-06-21 02:28:16.309098

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: agm004530400).

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 agm004530400
data_agm004530400
_cell_length_a     4.46010
_cell_length_b     4.46010
_cell_length_c     10.19186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.74190
_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 0.00000 0.24257 1.00000
  Pr2 Pr 0.00000 0.50000 0.75743 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.63887 1.00000
  As4 As 0.00000 0.50000 0.36113 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.88106 1.00000
  Pd3 Pd 0.00000 0.50000 0.11894 1.00000
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