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Pa2Cr3O8

Alexandria ALEX

Alex-ID: agm005645189 · Space group: P-1 (#2)

Basic Information

Formula
Pa2Cr3O8
Alex-ID
agm005645189
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.93
ų
Cell a
5.2960
Å
Cell b
6.3397
Å
Cell c
5.6845
Å
α angle
72.02
°
β angle
89.18
°
γ angle
82.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Cr3O8
Pa
2.00 · 15.4%
Cr
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-3.0002
eV/atom
Corrected total energy
-126.5358
eV
Raw total energy
-114.8784
eV

Electronic Structure

Indirect band gap
1.4064
eV
Direct band gap
1.4064
eV
DOS at Fermi level
-0.0002
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B3C8_234_spg12

Decomposition

Pa3O7 Cr2O3 Cr

Computed at

2023-06-16 04:51:08.023624

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: agm005645189).

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 agm005645189
data_agm005645189
_cell_length_a     5.29595
_cell_length_b     6.33972
_cell_length_c     5.68454
_cell_angle_alpha  72.01630
_cell_angle_beta   89.18399
_cell_angle_gamma  82.55095
_cell_volume       179.93383
_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 0.53113 0.69132 0.68896 1.00000
  Pa2 Pa 0.46887 0.30868 0.31104 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.99598 0.73284 0.21090 1.00000
  Cr3 Cr 0.00402 0.26716 0.78910 1.00000
  O1 O 0.75484 0.42399 0.48317 1.00000
  O2 O 0.24516 0.57601 0.51683 1.00000
  O3 O 0.78594 0.81845 0.88618 1.00000
  O4 O 0.21406 0.18155 0.11382 1.00000
  O5 O 0.69252 0.36248 0.96548 1.00000
  O6 O 0.67644 0.92028 0.34196 1.00000
  O7 O 0.32356 0.07972 0.65804 1.00000
  O8 O 0.30748 0.63752 0.03452 1.00000
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