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Nd2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005658227 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Tl5Cl12
Alex-ID
agm005658227
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
592.70
ų
Cell a
7.5553
Å
Cell b
9.5701
Å
Cell c
9.5701
Å
α angle
62.69
°
β angle
76.87
°
γ angle
76.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tl5Cl12
Nd
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.8598
eV/atom
Corrected total energy
-71.7581
eV
Raw total energy
-71.7581
eV

Electronic Structure

Indirect band gap
0.0142
eV
Direct band gap
0.0996
eV
DOS at Fermi level
6.2885
Total magnetisation
0.4253
μB

Additional Information

Prototype ID

A2B5C12_282_spg12

Decomposition

TlCl2 NdTl2Cl5

Computed at

2023-06-23 05:24:43.172385

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: agm005658227).

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 agm005658227
data_agm005658227
_cell_length_a     7.55527
_cell_length_b     9.57013
_cell_length_c     9.57013
_cell_angle_alpha  62.69353
_cell_angle_beta   76.86797
_cell_angle_gamma  76.86797
_cell_volume       592.70256
_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 0.00000 0.74756 0.25244 1.00000
  Nd2 Nd 1.00000 0.25244 0.74756 1.00000
  Tl1 Tl 0.00406 0.24302 0.24302 1.00000
  Tl2 Tl 0.50577 0.35230 0.35230 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.49423 0.64770 0.64770 1.00000
  Tl5 Tl 0.99594 0.75698 0.75698 1.00000
  Cl1 Cl 0.18781 0.92227 0.92227 1.00000
  Cl2 Cl 0.21207 0.14174 0.52911 1.00000
  Cl3 Cl 0.21207 0.52911 0.14174 1.00000
  Cl4 Cl 0.74506 0.09545 0.71080 1.00000
  Cl5 Cl 0.74506 0.71080 0.09545 1.00000
  Cl6 Cl 0.80212 0.47690 0.47690 1.00000
  Cl7 Cl 0.19788 0.52310 0.52310 1.00000
  Cl8 Cl 0.25494 0.90455 0.28920 1.00000
  Cl9 Cl 0.25494 0.28920 0.90455 1.00000
  Cl10 Cl 0.78793 0.85826 0.47089 1.00000
  Cl11 Cl 0.78793 0.47089 0.85826 1.00000
  Cl12 Cl 0.81219 0.07773 0.07773 1.00000
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