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Pr3(Cd2Ag)2

Alexandria ALEX

Alex-ID: agm005602092 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Cd2Ag)2
Alex-ID
agm005602092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.53
ų
Cell a
5.0391
Å
Cell b
6.1281
Å
Cell c
9.3867
Å
α angle
117.23
°
β angle
90.00
°
γ angle
114.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Cd2Ag)2
Pr
3.00 · 33.3%
Cd
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-26.5899
eV
Raw total energy
-26.5899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

PrCd2 PrCdAg

Computed at

2023-06-26 15:50:22.038147

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: agm005602092).

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 agm005602092
data_agm005602092
_cell_length_a     5.03909
_cell_length_b     6.12808
_cell_length_c     9.38669
_cell_angle_alpha  117.22858
_cell_angle_beta   90.00000
_cell_angle_gamma  114.27696
_cell_volume       228.53308
_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 0.66934 0.33869 0.66251 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33066 0.66131 0.33749 1.00000
  Cd1 Cd 0.71887 0.43774 0.05493 1.00000
  Cd2 Cd 0.28113 0.56226 0.94507 1.00000
  Cd3 Cd 0.94873 0.89745 0.61723 1.00000
  Cd4 Cd 0.05127 0.10255 0.38277 1.00000
  Ag1 Ag 0.60553 0.21105 0.27307 1.00000
  Ag2 Ag 0.39447 0.78895 0.72693 1.00000
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