Navigation

HEAS Data Platform · Materials Science Database

Pa2Be2O7

Alexandria ALEX

Alex-ID: agm005571237 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Be2O7
Alex-ID
agm005571237
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.47
ų
Cell a
5.5096
Å
Cell b
4.5615
Å
Cell c
5.5096
Å
α angle
97.35
°
β angle
79.64
°
γ angle
82.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Be2O7
Pa
2.00 · 18.2%
Be
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-3.5592
eV/atom
Corrected total energy
-100.3084
eV
Raw total energy
-95.3924
eV

Electronic Structure

Indirect band gap
2.3486
eV
Direct band gap
2.4996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Pa2O5 BeO

Computed at

2023-06-03 23:21:15.900765

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: agm005571237).

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 agm005571237
data_agm005571237
_cell_length_a     5.50961
_cell_length_b     4.56151
_cell_length_c     5.50961
_cell_angle_alpha  97.34760
_cell_angle_beta   79.64347
_cell_angle_gamma  82.65240
_cell_volume       133.46856
_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 0.70836 0.50000 0.70836 1.00000
  Pa2 Pa 0.29164 0.50000 0.29164 1.00000
  Be1 Be 0.20684 0.06419 0.79316 1.00000
  Be2 Be 0.79316 0.93581 0.20684 1.00000
  O1 O 0.41024 0.27111 0.90751 1.00000
  O2 O 0.90751 0.72889 0.41024 1.00000
  O3 O 0.58976 0.72889 0.09249 1.00000
  O4 O 0.09249 0.27111 0.58976 1.00000
  O5 O 0.61574 0.24156 0.38427 1.00000
  O6 O 1.00000 0.00000 1.00000 1.00000
  O7 O 0.38427 0.75844 0.61574 1.00000
Get direct link