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NaNdB12

Alexandria ALEX

Alex-ID: agm005759963 · Space group: Fm-3m (#225)

Basic Information

Formula
NaNdB12
Alex-ID
agm005759963
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
143.03
ų
Cell a
5.8701
Å
Cell b
5.8701
Å
Cell c
5.8701
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdB12
Na
1.00 · 7.1%
Nd
1.00 · 7.1%
B
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-90.7197
eV
Raw total energy
-90.7197
eV

Electronic Structure

Indirect band gap
0.2391
eV
Direct band gap
0.5053
eV
DOS at Fermi level
0.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC12_0_spg225

Decomposition

NaNdB12

Computed at

2023-07-11 15:20:37.660638

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: agm005759963).

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 agm005759963
data_agm005759963
_cell_length_a     5.87014
_cell_length_b     5.87014
_cell_length_c     5.87014
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       143.03108
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  B1 B 0.89926 0.89926 0.60074 1.00000
  B2 B 0.39926 0.39926 0.10074 1.00000
  B3 B 0.60074 0.89926 0.60074 1.00000
  B4 B 0.10074 0.39926 0.10074 1.00000
  B5 B 0.89926 0.60074 0.60074 1.00000
  B6 B 0.39926 0.10074 0.10074 1.00000
  B7 B 0.89926 0.60074 0.89926 1.00000
  B8 B 0.39926 0.10074 0.39926 1.00000
  B9 B 0.60074 0.89926 0.89926 1.00000
  B10 B 0.10074 0.39926 0.39926 1.00000
  B11 B 0.60074 0.60074 0.89926 1.00000
  B12 B 0.10074 0.10074 0.39926 1.00000
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