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NaLaCl3

Alexandria ALEX

Alex-ID: agm002544367 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
NaLaCl3
Alex-ID
agm002544367
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
179.15
ų
Cell a
5.6373
Å
Cell b
5.6373
Å
Cell c
5.6373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaCl3
Na
1.00 · 20.0%
Cl
3.00 · 60.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2815
eV/atom
Formation energy
-2.0875
eV/atom
Corrected total energy
-20.4457
eV
Raw total energy
-20.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.5384
Total magnetisation
0.5232
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

La2Cl5 Na4La2Cl9 La

Computed at

2014-12-27 00:56:17

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: agm002544367).

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 agm002544367
data_agm002544367
_cell_length_a     5.63733
_cell_length_b     5.63733
_cell_length_c     5.63733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.15155
_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 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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