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NdTl5Br8

Alexandria ALEX

Alex-ID: agm006090146 · Space group: P1 (#1)

Basic Information

Formula
NdTl5Br8
Alex-ID
agm006090146
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
505.11
ų
Cell a
9.2827
Å
Cell b
8.3444
Å
Cell c
8.9862
Å
α angle
107.91
°
β angle
115.72
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl5Br8
Nd
1.00 · 7.1%
Tl
5.00 · 35.7%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.1454
eV/atom
Corrected total energy
-46.0220
eV
Raw total energy
-46.0220
eV

Electronic Structure

Indirect band gap
3.0809
eV
Direct band gap
3.0824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

NdTl2Br5 TlBr

Computed at

2023-08-11 04:02:18.378548

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: agm006090146).

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 agm006090146
data_agm006090146
_cell_length_a     9.28271
_cell_length_b     8.34441
_cell_length_c     8.98623
_cell_angle_alpha  107.90652
_cell_angle_beta   115.72156
_cell_angle_gamma  108.84354
_cell_volume       505.10981
_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 0.21190 0.74274 0.52461 1.00000
  Tl1 Tl 0.88295 0.24853 0.84206 1.00000
  Tl2 Tl 0.71906 0.63249 0.59209 1.00000
  Tl3 Tl 0.37094 0.98958 0.15551 1.00000
  Tl4 Tl 0.53785 0.50906 0.97391 1.00000
  Tl5 Tl 0.98722 0.12001 0.37359 1.00000
  Br1 Br 0.00605 0.71867 0.13784 1.00000
  Br2 Br 0.24213 0.42815 0.30592 1.00000
  Br3 Br 0.63725 0.85601 0.36643 1.00000
  Br4 Br 0.16610 0.55570 0.75726 1.00000
  Br5 Br 0.79857 0.41645 0.28855 1.00000
  Br6 Br 0.13866 0.00660 0.74773 1.00000
  Br7 Br 0.60419 0.88147 0.84329 1.00000
  Br8 Br 0.44711 0.14453 0.59121 1.00000
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