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Pr2Cd3Ag

Alexandria ALEX

Alex-ID: agm017656231 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Cd3Ag
Alex-ID
agm017656231
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
307.75
ų
Cell a
10.1283
Å
Cell b
9.4400
Å
Cell c
6.1281
Å
α angle
77.99
°
β angle
65.73
°
γ angle
36.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cd3Ag
Pr
4.00 · 33.3%
Cd
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3197
eV/atom
Corrected total energy
-34.2164
eV
Raw total energy
-34.2164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
9.7062
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

PrCd2 PrCdAg

Computed at

2025-04-13 11:59:20

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: agm017656231).

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 agm017656231
data_agm017656231
_cell_length_a     10.12830
_cell_length_b     9.44001
_cell_length_c     6.12808
_cell_angle_alpha  77.98502
_cell_angle_beta   65.73082
_cell_angle_gamma  36.28417
_cell_volume       307.74839
_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 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.75310 0.24690 0.24690 1.00000
  Pr3 Pr 0.25000 0.25000 0.25000 1.00000
  Pr4 Pr 0.24690 0.75310 0.75310 1.00000
  Cd1 Cd 0.33190 0.83571 0.16429 1.00000
  Cd2 Cd 0.16429 0.66810 0.33190 1.00000
  Cd3 Cd 0.66810 0.16429 0.83571 1.00000
  Cd4 Cd 0.83571 0.33190 0.66810 1.00000
  Cd5 Cd 0.66770 0.66770 0.33230 1.00000
  Cd6 Cd 0.33230 0.33230 0.66770 1.00000
  Ag1 Ag 0.16746 0.16746 0.83254 1.00000
  Ag2 Ag 0.83254 0.83254 0.16746 1.00000
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