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NdTl2InCl6

Alexandria ALEX

Alex-ID: agm004963264 · Space group: R3 (#146)

Basic Information

Formula
NdTl2InCl6
Alex-ID
agm004963264
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
363.59
ų
Cell a
7.9148
Å
Cell b
7.9136
Å
Cell c
8.1185
Å
α angle
60.79
°
β angle
60.79
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl2InCl6
Nd
1.00 · 10.0%
Tl
2.00 · 20.0%
In
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.8481
eV/atom
Corrected total energy
-38.2790
eV
Raw total energy
-38.2790
eV

Electronic Structure

Indirect band gap
3.5702
eV
Direct band gap
3.6364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NdTl2Cl5 InCl

Computed at

2022-07-22 02:31:03.687012

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: agm004963264).

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 agm004963264
data_agm004963264
_cell_length_a     7.91482
_cell_length_b     7.91364
_cell_length_c     8.11853
_cell_angle_alpha  60.79470
_cell_angle_beta   60.78608
_cell_angle_gamma  59.92604
_cell_volume       363.59434
_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 0.32048 0.32041 0.03851 1.00000
  Tl1 Tl 0.53117 0.53089 0.40738 1.00000
  Tl2 Tl 0.02269 0.02287 0.93198 1.00000
  In1 In 0.81101 0.81106 0.56653 1.00000
  Cl1 Cl 0.57022 0.19654 0.24890 1.00000
  Cl2 Cl 0.19633 0.98428 0.24888 1.00000
  Cl3 Cl 0.98406 0.57108 0.24851 1.00000
  Cl4 Cl 0.43139 0.66730 0.77458 1.00000
  Cl5 Cl 0.66778 0.12575 0.77515 1.00000
  Cl6 Cl 0.12647 0.43142 0.77479 1.00000
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