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Ca2PrO4

Alexandria ALEX

Alex-ID: agm005255996 · Space group: Pbam (#55)

Basic Information

Formula
Ca2PrO4
Alex-ID
agm005255996
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
216.10
ų
Cell a
3.6245
Å
Cell b
5.9756
Å
Cell c
9.9777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrO4
Ca
4.00 · 28.6%
Pr
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-3.1260
eV/atom
Corrected total energy
-101.0062
eV
Raw total energy
-95.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
4.7373
Total magnetisation
2.0453
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

PrO2 CaO

Computed at

2023-05-06 18:24:20.395976

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: agm005255996).

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 agm005255996
data_agm005255996
_cell_length_a     3.62447
_cell_length_b     5.97556
_cell_length_c     9.97767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.09881
_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 0.05794 0.32611 1.00000
  Ca2 Ca 0.50000 0.44206 0.82611 1.00000
  Ca3 Ca 0.50000 0.55794 0.17389 1.00000
  Ca4 Ca 0.50000 0.94206 0.67389 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.16225 0.78536 1.00000
  O2 O 0.50000 0.25181 0.03818 1.00000
  O3 O 0.50000 0.24819 0.53818 1.00000
  O4 O 0.00000 0.33775 0.28536 1.00000
  O5 O 0.00000 0.66225 0.71464 1.00000
  O6 O 0.50000 0.75181 0.46182 1.00000
  O7 O 0.50000 0.74819 0.96182 1.00000
  O8 O 0.00000 0.83775 0.21464 1.00000
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