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Pr3(CdAg2)2

Alexandria ALEX

Alex-ID: agm015758481 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3(CdAg2)2
Alex-ID
agm015758481
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
224.56
ų
Cell a
7.9710
Å
Cell b
7.9710
Å
Cell c
4.0613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(CdAg2)2
Pr
3.00 · 33.3%
Cd
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-30.1842
eV
Raw total energy
-30.1842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_46_spg189

Decomposition

PrCdAg PrAg2

Computed at

2024-11-03 07:20:05.592560

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: agm015758481).

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 agm015758481
data_agm015758481
_cell_length_a     7.97097
_cell_length_b     7.97097
_cell_length_c     4.06127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.51015
_cell_volume       224.56301
_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 0.41303 0.41303 0.50000 1.00000
  Pr2 Pr 0.99323 0.59763 0.50000 1.00000
  Pr3 Pr 0.59763 0.99323 0.50000 1.00000
  Cd1 Cd 0.00356 0.25917 0.00000 1.00000
  Cd2 Cd 0.25917 0.00356 0.00000 1.00000
  Ag1 Ag 0.32938 0.66659 0.00000 1.00000
  Ag2 Ag 0.66659 0.32938 0.00000 1.00000
  Ag3 Ag 0.00102 0.00102 0.50000 1.00000
  Ag4 Ag 0.73649 0.73649 0.00000 1.00000
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