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PrCd10

Alexandria ALEX

Alex-ID: agm012904073 · Space group: P-6m2 (#187)

Basic Information

Formula
PrCd10
Alex-ID
agm012904073
Elements
2
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
266.45
ų
Cell a
9.6729
Å
Cell b
9.6729
Å
Cell c
3.2882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd10
Pr
1.00 · 9.1%
Cd
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-14.7641
eV
Raw total energy
-14.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5716
Total magnetisation
0.2519
μB

Additional Information

Prototype ID

AB10_23_spg187

Decomposition

PrCd11 Pr11Cd45

Computed at

2024-05-28 13:28:40.924711

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: agm012904073).

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 agm012904073
data_agm012904073
_cell_length_a     9.67291
_cell_length_b     9.67291
_cell_length_c     3.28824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.44514
_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 0.66667 0.33333 0.00000 1.00000
  Cd1 Cd 0.18241 0.36483 0.00000 1.00000
  Cd2 Cd 0.30684 0.15342 0.50000 1.00000
  Cd3 Cd 0.18241 0.81759 0.00000 1.00000
  Cd4 Cd 0.63517 0.81759 0.00000 1.00000
  Cd5 Cd 0.84658 0.15342 0.50000 1.00000
  Cd6 Cd 0.84658 0.69316 0.50000 1.00000
  Cd7 Cd 0.48434 0.96868 0.50000 1.00000
  Cd8 Cd 0.03132 0.51566 0.50000 1.00000
  Cd9 Cd 0.48434 0.51566 0.50000 1.00000
  Cd10 Cd 0.00000 0.00000 0.00000 1.00000
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