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PaBe2SeO8

Alexandria ALEX

Alex-ID: agm004874064 · Space group: P-3m1 (#164)

Basic Information

Formula
PaBe2SeO8
Alex-ID
agm004874064
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
134.92
ų
Cell a
5.0194
Å
Cell b
5.0194
Å
Cell c
6.1836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBe2SeO8
Pa
1.00 · 8.3%
Be
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4175
eV/atom
Formation energy
-2.1799
eV/atom
Corrected total energy
-86.2661
eV
Raw total energy
-80.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7599
Total magnetisation
0.9652
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Pa2O5 BeSeO4 BeO PaO6

Computed at

2022-08-10 10:03:39.954648

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: agm004874064).

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 agm004874064
data_agm004874064
_cell_length_a     5.01944
_cell_length_b     5.01944
_cell_length_c     6.18356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.92122
_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 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.66667 0.33333 0.24991 1.00000
  Be2 Be 0.33333 0.66667 0.75009 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.84388 0.15612 0.19133 1.00000
  O2 O 0.84388 0.68776 0.19133 1.00000
  O3 O 0.31224 0.15612 0.19133 1.00000
  O4 O 0.68776 0.84388 0.80867 1.00000
  O5 O 0.33333 0.66667 0.49149 1.00000
  O6 O 0.66667 0.33333 0.50851 1.00000
  O7 O 0.15612 0.84388 0.80867 1.00000
  O8 O 0.15612 0.31224 0.80867 1.00000
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