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Pa6BeC5

Alexandria ALEX

Alex-ID: agm006137516 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Pa6BeC5
Alex-ID
agm006137516
Elements
3
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
398.36
ų
Cell a
6.0862
Å
Cell b
6.0862
Å
Cell c
12.4178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6BeC5
Be
2.00 · 8.3%
C
10.00 · 41.7%
Pa
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-218.2831
eV
Raw total energy
-218.2831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_6_spg193

Decomposition

PaBe13 Pa6C5 PaC

Computed at

2023-08-19 08:43:16.968362

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: agm006137516).

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 agm006137516
data_agm006137516
_cell_length_a     6.08623
_cell_length_b     6.08623
_cell_length_c     12.41784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.35746
_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
  Be1 Be 0.00000 0.00000 0.25000 1.00000
  Be2 Be 0.00000 0.00000 0.75000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
  C2 C 0.33333 0.66667 0.50000 1.00000
  C3 C 0.33333 0.66667 0.00000 1.00000
  C4 C 0.66667 0.33333 0.50000 1.00000
  C5 C 0.29821 0.00000 0.25000 1.00000
  C6 C 1.00000 0.29821 0.25000 1.00000
  C7 C 0.70179 0.70179 0.25000 1.00000
  C8 C 0.70179 0.00000 0.75000 1.00000
  C9 C 0.00000 0.70179 0.75000 1.00000
  C10 C 0.29821 0.29821 0.75000 1.00000
  Pa1 Pa 0.65439 0.00000 0.11771 1.00000
  Pa2 Pa 0.00000 0.65439 0.11771 1.00000
  Pa3 Pa 0.34561 0.34561 0.11771 1.00000
  Pa4 Pa 0.34561 0.00000 0.61771 1.00000
  Pa5 Pa 1.00000 0.34561 0.61771 1.00000
  Pa6 Pa 0.65439 0.65439 0.61771 1.00000
  Pa7 Pa 0.00000 0.65439 0.38229 1.00000
  Pa8 Pa 0.65439 0.00000 0.38229 1.00000
  Pa9 Pa 0.34561 0.34561 0.38229 1.00000
  Pa10 Pa 1.00000 0.34561 0.88229 1.00000
  Pa11 Pa 0.34561 0.00000 0.88229 1.00000
  Pa12 Pa 0.65439 0.65439 0.88229 1.00000
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