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CaPr3(ClO)4

Alexandria ALEX

Alex-ID: agm020754693 · Space group: Amm2 (#38)

Basic Information

Formula
CaPr3(ClO)4
Alex-ID
agm020754693
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
228.03
ų
Cell a
8.0650
Å
Cell b
8.0650
Å
Cell c
4.0455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3(ClO)4
Ca
1.00 · 8.3%
Pr
3.00 · 25.0%
Cl
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-3.1614
eV/atom
Corrected total energy
-79.1389
eV
Raw total energy
-76.3297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
4.2703
Total magnetisation
1.0609
μB

Additional Information

Prototype ID

AB3C4D4_3_spg38

Decomposition

PrO2 CaCl2 PrClO

Computed at

2024-10-28 13:59:23

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: agm020754693).

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 agm020754693
data_agm020754693
_cell_length_a     8.06496
_cell_length_b     8.06496
_cell_length_c     4.04546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93184
_cell_volume       228.03446
_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 0.83967 0.16033 0.00000 1.00000
  Pr1 Pr 0.34107 0.65893 0.00000 1.00000
  Pr2 Pr 0.91013 0.58951 0.50000 1.00000
  Pr3 Pr 0.41049 0.08987 0.50000 1.00000
  Cl1 Cl 0.06609 0.93391 0.00000 1.00000
  Cl2 Cl 0.56520 0.43480 0.00000 1.00000
  Cl3 Cl 0.68231 0.81131 0.50000 1.00000
  Cl4 Cl 0.18869 0.31769 0.50000 1.00000
  O1 O 0.74699 0.25301 0.50000 1.00000
  O2 O 0.25092 0.74908 0.50000 1.00000
  O3 O 0.50068 0.00222 0.00000 1.00000
  O4 O 0.99778 0.49932 0.00000 1.00000
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