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Na3La2NdTe6

Alexandria ALEX

Alex-ID: agm034276244 · Space group: C2/m (#12)

Basic Information

Formula
Na3La2NdTe6
Alex-ID
agm034276244
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.71
ų
Cell a
10.3111
Å
Cell b
10.3111
Å
Cell c
9.2233
Å
α angle
77.18
°
β angle
77.18
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3La2NdTe6
Na
3.00 · 25.0%
La
2.00 · 16.7%
Nd
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.3801
eV/atom
Corrected total energy
-53.9960
eV
Raw total energy
-53.9960
eV

Electronic Structure

Indirect band gap
1.4319
eV
Direct band gap
1.5543
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaLaTe2 NaNdTe2

Computed at

2024-08-24 23:46:02.184160

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: agm034276244).

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 agm034276244
data_agm034276244
_cell_length_a     10.31113
_cell_length_b     10.31113
_cell_length_c     9.22330
_cell_angle_alpha  77.17532
_cell_angle_beta   77.17532
_cell_angle_gamma  25.87529
_cell_volume       416.70732
_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 0.00000 1.00000
  Na2 Na 0.16699 0.16699 0.66704 1.00000
  Na3 Na 0.83301 0.83301 0.33296 1.00000
  La1 La 0.16570 0.16570 0.16842 1.00000
  La2 La 0.83430 0.83430 0.83158 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66323 0.66323 0.41462 1.00000
  Te2 Te 0.33142 0.33142 0.07862 1.00000
  Te3 Te 0.33677 0.33677 0.58538 1.00000
  Te4 Te 0.99918 0.99918 0.74121 1.00000
  Te5 Te 0.00082 0.00082 0.25879 1.00000
  Te6 Te 0.66858 0.66858 0.92138 1.00000
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