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NdTl2CuBr6

Alexandria ALEX

Alex-ID: agm004969596 · Space group: C2/m (#12)

Basic Information

Formula
NdTl2CuBr6
Alex-ID
agm004969596
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.16
ų
Cell a
6.9664
Å
Cell b
7.5984
Å
Cell c
8.3365
Å
α angle
117.11
°
β angle
110.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl2CuBr6
Nd
1.00 · 10.0%
Tl
2.00 · 20.0%
Cu
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-1.0821
eV/atom
Corrected total energy
-34.5228
eV
Raw total energy
-34.5228
eV

Electronic Structure

Indirect band gap
1.6480
eV
Direct band gap
1.8779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_479_spg2

Decomposition

NdTl2Br5 CuBr

Computed at

2022-07-22 12:48:19.574213

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: agm004969596).

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 agm004969596
data_agm004969596
_cell_length_a     6.96636
_cell_length_b     7.59836
_cell_length_c     8.33652
_cell_angle_alpha  117.11177
_cell_angle_beta   110.48516
_cell_angle_gamma  90.00000
_cell_volume       361.15623
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.19253 0.24476 0.48952 1.00000
  Tl2 Tl 0.80747 0.75524 0.51048 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.30279 0.69962 0.39923 1.00000
  Br2 Br 0.21654 0.16648 0.86447 1.00000
  Br3 Br 0.78346 0.30201 0.13553 1.00000
  Br4 Br 0.21654 0.69799 0.86447 1.00000
  Br5 Br 0.78346 0.83352 0.13553 1.00000
  Br6 Br 0.69721 0.30038 0.60077 1.00000
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