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Pa4CrO10

Alexandria ALEX

Alex-ID: agm005994938 · Space group: I4/m (#87)

Basic Information

Formula
Pa4CrO10
Alex-ID
agm005994938
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
197.97
ų
Cell a
5.3935
Å
Cell b
6.6316
Å
Cell c
6.6316
Å
α angle
80.48
°
β angle
66.01
°
γ angle
66.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4CrO10
Pa
4.00 · 26.7%
Cr
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-3.7791
eV/atom
Corrected total energy
-153.8869
eV
Raw total energy
-144.8510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
10.7309
Total magnetisation
5.9267
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pa3O7 Cr2O3 Cr

Computed at

2023-08-08 10:07:15.188526

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: agm005994938).

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 agm005994938
data_agm005994938
_cell_length_a     5.39348
_cell_length_b     6.63163
_cell_length_c     6.63163
_cell_angle_alpha  80.48167
_cell_angle_beta   66.00552
_cell_angle_gamma  66.00552
_cell_volume       197.97339
_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
  Pa1 Pa 0.39912 0.80528 0.39648 1.00000
  Pa2 Pa 0.79560 0.60352 0.80528 1.00000
  Pa3 Pa 0.20440 0.39648 0.19472 1.00000
  Pa4 Pa 0.60088 0.19472 0.60352 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.64315 0.30766 0.89503 1.00000
  O3 O 0.04918 0.10497 0.30766 1.00000
  O4 O 0.46182 0.89503 0.69234 1.00000
  O5 O 0.84584 0.69234 0.10497 1.00000
  O6 O 0.35685 0.69234 0.10497 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15416 0.30766 0.89503 1.00000
  O9 O 0.53818 0.10497 0.30766 1.00000
  O10 O 0.95082 0.89503 0.69234 1.00000
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