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CaPr2Pb3

Alexandria ALEX

Alex-ID: agm017252693 · Space group: C2/m (#12)

Basic Information

Formula
CaPr2Pb3
Alex-ID
agm017252693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.87
ų
Cell a
9.0935
Å
Cell b
9.0935
Å
Cell c
11.5519
Å
α angle
50.50
°
β angle
129.50
°
γ angle
148.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2Pb3
Ca
2.00 · 16.7%
Pr
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.4954
eV/atom
Corrected total energy
-51.3345
eV
Raw total energy
-51.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.3344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1485_spg15

Decomposition

Pr4Pb3 Ca2Pb Pr3Pb4

Computed at

2025-04-13 13:59:58

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: agm017252693).

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 agm017252693
data_agm017252693
_cell_length_a     9.09351
_cell_length_b     9.09351
_cell_length_c     11.55194
_cell_angle_alpha  50.49870
_cell_angle_beta   129.50130
_cell_angle_gamma  148.36891
_cell_volume       375.87463
_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 0.41780 0.58220 0.54147 1.00000
  Ca2 Ca 0.58220 0.41780 0.45853 1.00000
  Pr1 Pr 0.91276 0.08724 0.78076 1.00000
  Pr2 Pr 0.08724 0.91276 0.21924 1.00000
  Pr3 Pr 0.74681 0.25319 0.87447 1.00000
  Pr4 Pr 0.25319 0.74681 0.12553 1.00000
  Pb1 Pb 0.08077 0.91923 0.69850 1.00000
  Pb2 Pb 0.91923 0.08077 0.30150 1.00000
  Pb3 Pb 0.58157 0.41843 0.96809 1.00000
  Pb4 Pb 0.41843 0.58157 0.03191 1.00000
  Pb5 Pb 0.75333 0.24667 0.35697 1.00000
  Pb6 Pb 0.24667 0.75333 0.64303 1.00000
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