Navigation

HEAS Data Platform · Materials Science Database

Nd2Tl3CuSe6

Alexandria ALEX

Alex-ID: agm004635556 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Tl3CuSe6
Alex-ID
agm004635556
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.57
ų
Cell a
7.2343
Å
Cell b
7.2343
Å
Cell c
8.0552
Å
α angle
100.80
°
β angle
100.80
°
γ angle
118.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tl3CuSe6
Nd
2.00 · 16.7%
Tl
3.00 · 25.0%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.8683
eV/atom
Corrected total energy
-52.1672
eV
Raw total energy
-52.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.3748
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlCuSe2 NdTlSe2

Computed at

2022-06-27 04:20:56.016421

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: agm004635556).

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 agm004635556
data_agm004635556
_cell_length_a     7.23434
_cell_length_b     7.23434
_cell_length_c     8.05521
_cell_angle_alpha  100.79563
_cell_angle_beta   100.79563
_cell_angle_gamma  118.29218
_cell_volume       345.57022
_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
  Nd1 Nd 0.33841 0.66159 0.00000 1.00000
  Nd2 Nd 0.66159 0.33841 0.00000 1.00000
  Tl1 Tl 0.18106 0.81894 0.50000 1.00000
  Tl2 Tl 0.81894 0.18106 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93323 0.64100 0.81123 1.00000
  Se2 Se 0.73983 0.73983 0.25005 1.00000
  Se3 Se 0.06677 0.35900 0.18877 1.00000
  Se4 Se 0.64100 0.93323 0.81123 1.00000
  Se5 Se 0.26017 0.26017 0.74995 1.00000
  Se6 Se 0.35900 0.06677 0.18877 1.00000
Get direct link