Navigation

HEAS Data Platform · Materials Science Database

PaFeBO6

Alexandria ALEX

Alex-ID: agm005100615 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
PaFeBO6
Alex-ID
agm005100615
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
91.53
ų
Cell a
4.7250
Å
Cell b
4.7295
Å
Cell c
4.7295
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeBO6
Pa
1.00 · 11.1%
Fe
1.00 · 11.1%
B
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4980
eV/atom
Formation energy
-2.4199
eV/atom
Corrected total energy
-76.1671
eV
Raw total energy
-69.2204
eV

Electronic Structure

Indirect band gap
1.1964
eV
Direct band gap
1.1964
eV
DOS at Fermi level
-0.0012
Total magnetisation
2.0208
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

PaO6 Fe3BO6 PaBO4 Fe2O3

Computed at

2022-08-06 07:25:06.798964

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: agm005100615).

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 agm005100615
data_agm005100615
_cell_length_a     4.72504
_cell_length_b     4.72948
_cell_length_c     4.72948
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.53008
_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 0.33333 0.66667 1.00000
  Fe1 Fe 0.50000 0.66667 0.33333 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  O1 O 0.71033 0.71478 0.69461 1.00000
  O2 O 0.71033 0.30539 0.02017 1.00000
  O3 O 0.71033 0.97983 0.28522 1.00000
  O4 O 0.28967 0.30539 0.28522 1.00000
  O5 O 0.28967 0.71478 0.02017 1.00000
  O6 O 0.28967 0.97983 0.69461 1.00000
Get direct link