Navigation

HEAS Data Platform · Materials Science Database

Na3Nd(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635778 · Space group: C2/m (#12)

Basic Information

Formula
Na3Nd(TeSe3)2
Alex-ID
agm004635778
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.78
ų
Cell a
7.6057
Å
Cell b
7.6057
Å
Cell c
7.2564
Å
α angle
99.27
°
β angle
99.27
°
γ angle
122.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Nd(TeSe3)2
Na
3.00 · 25.0%
Nd
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.7468
eV/atom
Corrected total energy
-44.9178
eV
Raw total energy
-44.9178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1490
eV
DOS at Fermi level
5.3918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd10Se19 Na2TeSe3 NaNdSe2 Te

Computed at

2022-06-28 00:33:49.276373

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: agm004635778).

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 agm004635778
data_agm004635778
_cell_length_a     7.60575
_cell_length_b     7.60575
_cell_length_c     7.25641
_cell_angle_alpha  99.26573
_cell_angle_beta   99.26573
_cell_angle_gamma  122.68691
_cell_volume       332.78003
_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 0.17578 0.82422 0.50000 1.00000
  Na2 Na 0.82422 0.17578 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33922 0.66078 0.00000 1.00000
  Te2 Te 0.66078 0.33922 0.00000 1.00000
  Se1 Se 0.90732 0.57884 0.77283 1.00000
  Se2 Se 0.74406 0.74406 0.24031 1.00000
  Se3 Se 0.09268 0.42116 0.22717 1.00000
  Se4 Se 0.57884 0.90732 0.77283 1.00000
  Se5 Se 0.25594 0.25594 0.75969 1.00000
  Se6 Se 0.42116 0.09268 0.22717 1.00000
Get direct link