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Ca3(PrPb2)2

Alexandria ALEX

Alex-ID: agm005685058 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca3(PrPb2)2
Alex-ID
agm005685058
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
574.94
ų
Cell a
8.0342
Å
Cell b
8.5980
Å
Cell c
8.7014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(PrPb2)2
Ca
6.00 · 33.3%
Pr
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-71.1398
eV
Raw total energy
-71.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
3.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pr4Pb3 Ca2Pb Pr3Pb4

Computed at

2023-06-26 19:51:26.532808

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: agm005685058).

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 agm005685058
data_agm005685058
_cell_length_a     8.03418
_cell_length_b     8.59802
_cell_length_c     8.70144
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95813
_cell_volume       574.94222
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.75109 0.24483 0.83236 1.00000
  Ca4 Ca 0.74891 0.75517 0.33236 1.00000
  Ca5 Ca 0.24891 0.75517 0.16764 1.00000
  Ca6 Ca 0.25109 0.24483 0.66764 1.00000
  Pr1 Pr 0.56694 0.18970 0.31092 1.00000
  Pr2 Pr 0.93306 0.81030 0.81092 1.00000
  Pr3 Pr 0.43306 0.81030 0.68908 1.00000
  Pr4 Pr 0.06694 0.18970 0.18908 1.00000
  Pb1 Pb 0.84799 0.08038 0.53495 1.00000
  Pb2 Pb 0.65201 0.91962 0.03495 1.00000
  Pb3 Pb 0.15201 0.91962 0.46505 1.00000
  Pb4 Pb 0.34799 0.08038 0.96505 1.00000
  Pb5 Pb 0.86790 0.48658 0.13235 1.00000
  Pb6 Pb 0.63210 0.51342 0.63235 1.00000
  Pb7 Pb 0.13210 0.51342 0.86765 1.00000
  Pb8 Pb 0.36790 0.48658 0.36765 1.00000
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