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CaPaAl2O8

Alexandria ALEX

Alex-ID: agm004889984 · Space group: I-4m2 (#119)

Basic Information

Formula
CaPaAl2O8
Alex-ID
agm004889984
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
164.37
ų
Cell a
5.9856
Å
Cell b
5.9856
Å
Cell c
5.9856
Å
α angle
107.35
°
β angle
107.35
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPaAl2O8
Ca
1.00 · 8.3%
Pa
1.00 · 8.3%
Al
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3602
eV/atom
Formation energy
-2.9516
eV/atom
Corrected total energy
-94.0767
eV
Raw total energy
-88.4584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.6668
Total magnetisation
3.0439
μB

Additional Information

Prototype ID

ABC2D8_243_spg82

Decomposition

CaAl4O7 CaO8 CaPa2O6 Al2O3

Computed at

2023-01-01 22:24:55.994540

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: agm004889984).

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 agm004889984
data_agm004889984
_cell_length_a     5.98556
_cell_length_b     5.98556
_cell_length_c     5.98556
_cell_angle_alpha  107.35424
_cell_angle_beta   107.35424
_cell_angle_gamma  113.79358
_cell_volume       164.36870
_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 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  O1 O 0.38559 0.08464 0.30095 1.00000
  O2 O 0.31398 0.49481 0.18083 1.00000
  O3 O 0.31398 0.13315 0.81917 1.00000
  O4 O 0.78370 0.08464 0.69905 1.00000
  O5 O 0.86685 0.68602 0.18083 1.00000
  O6 O 0.91536 0.21630 0.30095 1.00000
  O7 O 0.91536 0.61441 0.69905 1.00000
  O8 O 0.50519 0.68602 0.81917 1.00000
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