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PrCdGe

Alexandria ALEX

Alex-ID: agm005703432 · Space group: P2_1/m (#11)

Basic Information

Formula
PrCdGe
Alex-ID
agm005703432
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
441.01
ų
Cell a
4.4214
Å
Cell b
7.5452
Å
Cell c
13.2366
Å
α angle
87.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCdGe
Pr
6.00 · 33.3%
Cd
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.5346
eV/atom
Corrected total energy
-71.5720
eV
Raw total energy
-71.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.3160
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

PrCd11 Pr3Ge5 Pr2CdGe2

Computed at

2023-06-17 11:35:37.213907

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: agm005703432).

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 agm005703432
data_agm005703432
_cell_length_a     4.42142
_cell_length_b     7.54524
_cell_length_c     13.23658
_cell_angle_alpha  87.08578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.00950
_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 0.53101 0.37917 1.00000
  Pr2 Pr 0.25000 0.96128 0.70679 1.00000
  Pr3 Pr 0.75000 0.03872 0.29321 1.00000
  Pr4 Pr 0.75000 0.65644 0.08173 1.00000
  Pr5 Pr 0.25000 0.46899 0.62083 1.00000
  Pr6 Pr 0.25000 0.34356 0.91827 1.00000
  Cd1 Cd 0.25000 0.99751 0.09065 1.00000
  Cd2 Cd 0.25000 0.84756 0.45705 1.00000
  Cd3 Cd 0.75000 0.62100 0.80241 1.00000
  Cd4 Cd 0.75000 0.15244 0.54295 1.00000
  Cd5 Cd 0.25000 0.37900 0.19759 1.00000
  Cd6 Cd 0.75000 0.00249 0.90935 1.00000
  Ge1 Ge 0.25000 0.75985 0.91341 1.00000
  Ge2 Ge 0.75000 0.25410 0.75012 1.00000
  Ge3 Ge 0.75000 0.75790 0.58217 1.00000
  Ge4 Ge 0.75000 0.24015 0.08659 1.00000
  Ge5 Ge 0.25000 0.24210 0.41783 1.00000
  Ge6 Ge 0.25000 0.74590 0.24988 1.00000
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