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Pa2Be12Fe5

Alexandria ALEX

Alex-ID: agm005680875 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Be12Fe5
Alex-ID
agm005680875
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.86
ų
Cell a
5.9660
Å
Cell b
5.9660
Å
Cell c
5.9660
Å
α angle
83.79
°
β angle
83.79
°
γ angle
83.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Be12Fe5
Pa
2.00 · 10.5%
Be
12.00 · 63.2%
Fe
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-108.4896
eV
Raw total energy
-108.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7873
Total magnetisation
5.5054
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

PaBe13 Pa2Fe Be2Fe

Computed at

2023-06-23 01:41:16.422392

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: agm005680875).

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 agm005680875
data_agm005680875
_cell_length_a     5.96597
_cell_length_b     5.96597
_cell_length_c     5.96597
_cell_angle_alpha  83.79303
_cell_angle_beta   83.79303
_cell_angle_gamma  83.79303
_cell_volume       208.86202
_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 0.67053 0.67053 0.67053 1.00000
  Pa2 Pa 0.32947 0.32947 0.32947 1.00000
  Be1 Be 0.27388 0.72612 1.00000 1.00000
  Be2 Be 0.72612 1.00000 0.27388 1.00000
  Be3 Be 0.00000 0.27388 0.72612 1.00000
  Be4 Be 0.72612 0.27388 0.00000 1.00000
  Be5 Be 0.27388 0.00000 0.72612 1.00000
  Be6 Be 1.00000 0.72612 0.27388 1.00000
  Be7 Be 0.33993 0.33993 0.83889 1.00000
  Be8 Be 0.33993 0.83889 0.33993 1.00000
  Be9 Be 0.83889 0.33993 0.33993 1.00000
  Be10 Be 0.66007 0.16111 0.66007 1.00000
  Be11 Be 0.66007 0.66007 0.16111 1.00000
  Be12 Be 0.16111 0.66007 0.66007 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.89785 0.89785 0.89785 1.00000
  Fe5 Fe 0.10215 0.10215 0.10215 1.00000
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