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CaPa2CrO8

Alexandria ALEX

Alex-ID: agm004906554 · Space group: Cmmm (#65)

Basic Information

Formula
CaPa2CrO8
Alex-ID
agm004906554
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.86
ų
Cell a
4.8729
Å
Cell b
4.8742
Å
Cell c
7.0681
Å
α angle
89.99
°
β angle
89.97
°
γ angle
89.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPa2CrO8
Ca
1.00 · 8.3%
Pa
2.00 · 16.7%
Cr
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-3.4038
eV/atom
Corrected total energy
-111.1346
eV
Raw total energy
-103.5033
eV

Electronic Structure

Indirect band gap
0.4778
eV
Direct band gap
0.4899
eV
DOS at Fermi level
-0.0706
Total magnetisation
2.0021
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CaPa2O6 CrO2

Computed at

2023-01-01 22:25:25.118634

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: agm004906554).

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 agm004906554
data_agm004906554
_cell_length_a     4.87295
_cell_length_b     4.87421
_cell_length_c     7.06807
_cell_angle_alpha  89.99367
_cell_angle_beta   89.96970
_cell_angle_gamma  89.20856
_cell_volume       167.86315
_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 0.00000 0.50000 1.00000
  Pa1 Pa 0.49979 0.49983 0.75428 1.00000
  Pa2 Pa 0.50021 0.50017 0.24572 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19382 0.80522 0.21103 1.00000
  O2 O 0.71656 0.71702 0.99978 1.00000
  O3 O 0.80596 0.19398 0.21077 1.00000
  O4 O 0.80618 0.19478 0.78897 1.00000
  O5 O 0.28344 0.28298 0.00022 1.00000
  O6 O 0.19404 0.80602 0.78923 1.00000
  O7 O 0.67976 0.68026 0.50016 1.00000
  O8 O 0.32024 0.31974 0.49984 1.00000
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