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Ca2Pr6O

Alexandria ALEX

Alex-ID: agm097317832 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca2Pr6O
Alex-ID
agm097317832
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
289.35
ų
Cell a
5.2082
Å
Cell b
5.2082
Å
Cell c
10.6673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr6O
Ca
2.00 · 22.2%
Pr
6.00 · 66.7%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.6159
eV/atom
Corrected total energy
-43.2091
eV
Raw total energy
-42.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.1054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Ca Pr CaO

Computed at

2025-04-07 04:49:09

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: agm097317832).

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 agm097317832
data_agm097317832
_cell_length_a     5.20817
_cell_length_b     5.20817
_cell_length_c     10.66725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.34944
_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 0.50000 0.50000 0.75352 1.00000
  Ca2 Ca 0.50000 0.50000 0.24648 1.00000
  Pr1 Pr 0.00000 0.00000 0.73671 1.00000
  Pr2 Pr 0.00000 0.00000 0.26329 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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