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Nd4TlSe2S

Alexandria ALEX

Alex-ID: agm004820751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Nd4TlSe2S
Alex-ID
agm004820751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
221.37
ų
Cell a
4.2123
Å
Cell b
7.4481
Å
Cell c
7.4549
Å
α angle
108.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TlSe2S
Nd
4.00 · 50.0%
Tl
1.00 · 12.5%
Se
2.00 · 25.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-1.5572
eV/atom
Corrected total energy
-45.0222
eV
Raw total energy
-44.3587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Nd2SeS Nd4TlSe3 NdTl

Computed at

2022-07-19 15:42:33.088153

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: agm004820751).

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 agm004820751
data_agm004820751
_cell_length_a     4.21227
_cell_length_b     7.44810
_cell_length_c     7.45491
_cell_angle_alpha  108.83140
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.36644
_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 0.50000 0.23711 0.24338 1.00000
  Nd2 Nd 0.50000 0.76289 0.75662 1.00000
  Nd3 Nd 0.00000 0.23611 0.74219 1.00000
  Nd4 Nd 0.00000 0.76389 0.25781 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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