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Pr2Cd2Ag

Alexandria ALEX

Alex-ID: agm003390835 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Cd2Ag
Alex-ID
agm003390835
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.92
ų
Cell a
4.9446
Å
Cell b
6.0837
Å
Cell c
10.4045
Å
α angle
93.94
°
β angle
76.25
°
γ angle
66.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cd2Ag
Pr
4.00 · 40.0%
Cd
4.00 · 40.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-31.0860
eV
Raw total energy
-31.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
8.4225
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2_213_spg12

Decomposition

PrCdAg PrCd

Computed at

2022-02-09 17:01:44.748393

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: agm003390835).

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 agm003390835
data_agm003390835
_cell_length_a     4.94455
_cell_length_b     6.08368
_cell_length_c     10.40446
_cell_angle_alpha  93.94210
_cell_angle_beta   76.25407
_cell_angle_gamma  66.02249
_cell_volume       272.91770
_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 0.68400 0.28580 0.34619 1.00000
  Pr2 Pr 0.92093 0.25706 0.90107 1.00000
  Pr3 Pr 0.31600 0.71420 0.65381 1.00000
  Pr4 Pr 0.07907 0.74294 0.09893 1.00000
  Cd1 Cd 0.06171 0.29841 0.57817 1.00000
  Cd2 Cd 0.65091 0.82522 0.87296 1.00000
  Cd3 Cd 0.93829 0.70159 0.42183 1.00000
  Cd4 Cd 0.34909 0.17478 0.12704 1.00000
  Ag1 Ag 0.60045 0.12940 0.66969 1.00000
  Ag2 Ag 0.39955 0.87060 0.33031 1.00000
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