Na5(B4C)2

Alexandria ALEX

Alex-ID: agm006173199 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na5(B4C)2

Alex-ID

agm006173199

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

322.66

Å³

Cell a

7.5251

Cell b

7.5254

Cell c

10.3459

α angle

120.72

β angle

120.66

γ angle

41.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(B4C)2

10.00 · 33.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.2891

eV/atom

Formation energy

0.1880

eV/atom

Corrected total energy

-151.2850

Raw total energy

-151.2850

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0368

DOS at Fermi level

6.0715

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C8_31_spg2

Decomposition

NaB13C2 Na C

Computed at

2023-09-09 08:46:11.350263

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: agm006173199).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006173199
data_agm006173199
_cell_length_a     7.52511
_cell_length_b     7.52545
_cell_length_c     10.34592
_cell_angle_alpha  120.72132
_cell_angle_beta   120.65554
_cell_angle_gamma  41.05880
_cell_volume       322.66049
_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 0.99690 0.00106 0.99595 1.00000
  Na2 Na 0.80000 0.80000 0.50000 1.00000
  Na3 Na 0.20196 0.20386 0.00703 1.00000
  Na4 Na 0.99456 0.00219 0.49646 1.00000
  Na5 Na 0.39804 0.39614 0.99297 1.00000
  Na6 Na 0.20030 0.20337 0.50420 1.00000
  Na7 Na 0.60310 0.59894 0.00405 1.00000
  Na8 Na 0.39970 0.39663 0.49580 1.00000
  Na9 Na 0.80000 0.80000 0.00000 1.00000
  Na10 Na 0.60544 0.59781 0.50354 1.00000
  B1 B 0.25162 0.56030 0.74979 1.00000
  B2 B 0.95995 0.64996 0.24968 1.00000
  B3 B 0.02375 0.36798 0.25009 1.00000
  B4 B 0.13627 0.87439 0.74989 1.00000
  B5 B 0.45090 0.74720 0.75040 1.00000
  B6 B 0.14910 0.85280 0.24960 1.00000
  B7 B 0.27317 0.53797 0.24988 1.00000
  B8 B 0.32683 0.06203 0.75012 1.00000
  B9 B 0.64005 0.95004 0.75032 1.00000
  B10 B 0.34838 0.03970 0.25021 1.00000
  B11 B 0.46373 0.72561 0.25011 1.00000
  B12 B 0.57625 0.23202 0.74991 1.00000
  B13 B 0.63202 0.97517 0.25020 1.00000
  B14 B 0.78008 0.41962 0.75011 1.00000
  B15 B 0.81992 0.18038 0.24989 1.00000
  B16 B 0.96798 0.62483 0.74980 1.00000
  C1 C 0.83856 0.16542 0.74981 1.00000
  C2 C 0.56540 0.23918 0.25050 1.00000
  C3 C 0.03460 0.36082 0.74950 1.00000
  C4 C 0.76144 0.43458 0.25019 1.00000

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