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Nd4Tl2Br3

Alexandria ALEX

Alex-ID: agm005692523 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4Tl2Br3
Alex-ID
agm005692523
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
300.39
ų
Cell a
4.2983
Å
Cell b
4.2983
Å
Cell c
18.7731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tl2Br3
Nd
4.00 · 44.4%
Tl
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.9669
eV/atom
Corrected total energy
-37.5430
eV
Raw total energy
-37.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Nd2Br5 Nd5Tl3Br NdTl

Computed at

2023-06-30 19:46:41.205452

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: agm005692523).

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 agm005692523
data_agm005692523
_cell_length_a     4.29830
_cell_length_b     4.29830
_cell_length_c     18.77306
_cell_angle_alpha  89.99917
_cell_angle_beta   90.00084
_cell_angle_gamma  119.99254
_cell_volume       300.39399
_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 0.33334 0.66666 0.90447 1.00000
  Nd2 Nd 0.99996 0.00004 0.30779 1.00000
  Nd3 Nd 0.00004 0.99996 0.69221 1.00000
  Nd4 Nd 0.66666 0.33334 0.09553 1.00000
  Tl1 Tl 0.66669 0.33331 0.79797 1.00000
  Tl2 Tl 0.33331 0.66669 0.20203 1.00000
  Br1 Br 0.66661 0.33339 0.40145 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33339 0.66661 0.59855 1.00000
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