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Na3LaB24

Alexandria ALEX

Alex-ID: agm022374875 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na3LaB24
Alex-ID
agm022374875
Elements
3
Sites
28
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
289.11
ų
Cell a
4.1657
Å
Cell b
4.1657
Å
Cell c
16.6606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LaB24
Na
3.00 · 10.7%
La
1.00 · 3.6%
B
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.1907
eV/atom
Corrected total energy
-174.4836
eV
Raw total energy
-174.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
3.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C24_2_spg123

Decomposition

Na3B20 NaLaB12 Na

Computed at

2024-10-02 20:05:43.919335

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: agm022374875).

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 agm022374875
data_agm022374875
_cell_length_a     4.16566
_cell_length_b     4.16566
_cell_length_c     16.66059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.10681
_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 0.25827 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.74173 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.04987 1.00000
  B2 B 0.50000 0.50000 0.29970 1.00000
  B3 B 0.50000 0.50000 0.54954 1.00000
  B4 B 0.50000 0.50000 0.80036 1.00000
  B5 B 0.50000 0.79844 0.87576 1.00000
  B6 B 0.50000 0.79844 0.12424 1.00000
  B7 B 0.50000 0.80180 0.37489 1.00000
  B8 B 0.50000 0.80180 0.62511 1.00000
  B9 B 0.79844 0.50000 0.87576 1.00000
  B10 B 0.79844 0.50000 0.12424 1.00000
  B11 B 0.80180 0.50000 0.37489 1.00000
  B12 B 0.80180 0.50000 0.62511 1.00000
  B13 B 0.50000 0.50000 0.95013 1.00000
  B14 B 0.50000 0.50000 0.19964 1.00000
  B15 B 0.50000 0.50000 0.45046 1.00000
  B16 B 0.50000 0.50000 0.70030 1.00000
  B17 B 0.50000 0.20156 0.87576 1.00000
  B18 B 0.50000 0.20156 0.12424 1.00000
  B19 B 0.50000 0.19820 0.37489 1.00000
  B20 B 0.50000 0.19820 0.62511 1.00000
  B21 B 0.20156 0.50000 0.87576 1.00000
  B22 B 0.20156 0.50000 0.12424 1.00000
  B23 B 0.19820 0.50000 0.37489 1.00000
  B24 B 0.19820 0.50000 0.62511 1.00000
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