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ErPaBeO6

Alexandria ALEX

Alex-ID: agm005100956 · Space group: P312 (#149)

Basic Information

Formula
ErPaBeO6
Alex-ID
agm005100956
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
112.64
ų
Cell a
4.8003
Å
Cell b
5.2052
Å
Cell c
5.2052
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaBeO6
Er
1.00 · 11.1%
Pa
1.00 · 11.1%
Be
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4937
eV/atom
Formation energy
-3.0236
eV/atom
Corrected total energy
-74.7494
eV
Raw total energy
-70.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5086
Total magnetisation
1.9653
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

ErPaO4 ErO5 PaO6 BeO

Computed at

2022-08-06 08:35:45.538172

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: agm005100956).

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 agm005100956
data_agm005100956
_cell_length_a     4.80035
_cell_length_b     5.20523
_cell_length_c     5.20523
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.63743
_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
  Er1 Er 0.50000 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72869 0.69236 0.71701 1.00000
  O2 O 0.72869 0.28299 0.97535 1.00000
  O3 O 0.72869 0.02465 0.30764 1.00000
  O4 O 0.27131 0.28299 0.30764 1.00000
  O5 O 0.27131 0.69236 0.97535 1.00000
  O6 O 0.27131 0.02465 0.71701 1.00000
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