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Ca(PrCu3)2

Alexandria ALEX

Alex-ID: agm005609688 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca(PrCu3)2
Alex-ID
agm005609688
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
182.08
ų
Cell a
3.8364
Å
Cell b
7.4029
Å
Cell c
7.4029
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrCu3)2
Ca
1.00 · 11.1%
Pr
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-37.6796
eV
Raw total energy
-37.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

CaPrCu10 PrCu2 CaCu

Computed at

2023-07-06 13:41:07.825397

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: agm005609688).

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 agm005609688
data_agm005609688
_cell_length_a     3.83641
_cell_length_b     7.40293
_cell_length_c     7.40293
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.08045
_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
  Ca1 Ca 0.00000 0.00000 1.00000 1.00000
  Pr1 Pr 0.00000 0.33333 0.66667 1.00000
  Pr2 Pr 1.00000 0.66667 0.33333 1.00000
  Cu1 Cu 0.50000 0.33261 0.33261 1.00000
  Cu2 Cu 0.50000 0.66739 0.66739 1.00000
  Cu3 Cu 0.50000 1.00000 0.66739 1.00000
  Cu4 Cu 0.50000 0.66739 1.00000 1.00000
  Cu5 Cu 0.50000 0.33261 1.00000 1.00000
  Cu6 Cu 0.50000 1.00000 0.33261 1.00000
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