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Na5(B3C2)2

Alexandria ALEX

Alex-ID: agm006173641 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Na5(B3C2)2
Alex-ID
agm006173641
Elements
3
Sites
30
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
299.21
ų
Cell a
2.8553
Å
Cell b
2.8553
Å
Cell c
42.3783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(B3C2)2
Na
10.00 · 33.3%
C
8.00 · 26.7%
B
12.00 · 40.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-164.8038
eV
Raw total energy
-164.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.9945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C6_39_spg187

Decomposition

NaB13C2 Na C

Computed at

2023-09-13 09:54:57

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: agm006173641).

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 agm006173641
data_agm006173641
_cell_length_a     2.85529
_cell_length_b     2.85529
_cell_length_c     42.37834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.20827
_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
  Na1 Na 0.00000 0.00000 0.99713 1.00000
  Na2 Na 0.00000 0.00000 0.10000 1.00000
  Na3 Na 0.00000 0.00000 0.20287 1.00000
  Na4 Na 0.00000 0.00000 0.30251 1.00000
  Na5 Na 0.00000 0.00000 0.40172 1.00000
  Na6 Na 0.00000 0.00000 0.50088 1.00000
  Na7 Na 0.00000 0.00000 0.60000 1.00000
  Na8 Na 0.00000 0.00000 0.69912 1.00000
  Na9 Na 0.00000 0.00000 0.79828 1.00000
  Na10 Na 0.00000 0.00000 0.89749 1.00000
  C1 C 0.33333 0.66667 0.25306 1.00000
  C2 C 0.66667 0.33333 0.35219 1.00000
  C3 C 0.33333 0.66667 0.45133 1.00000
  C4 C 0.66667 0.33333 0.55045 1.00000
  C5 C 0.33333 0.66667 0.64955 1.00000
  C6 C 0.66667 0.33333 0.74867 1.00000
  C7 C 0.33333 0.66667 0.84781 1.00000
  C8 C 0.66667 0.33333 0.94694 1.00000
  B1 B 0.33333 0.66667 0.04830 1.00000
  B2 B 0.66667 0.33333 0.15170 1.00000
  B3 B 0.33333 0.66667 0.15169 1.00000
  B4 B 0.66667 0.33333 0.04831 1.00000
  B5 B 0.33333 0.66667 0.35217 1.00000
  B6 B 0.66667 0.33333 0.25299 1.00000
  B7 B 0.33333 0.66667 0.55045 1.00000
  B8 B 0.66667 0.33333 0.45132 1.00000
  B9 B 0.33333 0.66667 0.74868 1.00000
  B10 B 0.66667 0.33333 0.64955 1.00000
  B11 B 0.33333 0.66667 0.94701 1.00000
  B12 B 0.66667 0.33333 0.84783 1.00000
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