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Nd4Te3Br

Alexandria ALEX

Alex-ID: agm006037726 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Te3Br
Alex-ID
agm006037726
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.31
ų
Cell a
4.5110
Å
Cell b
4.5110
Å
Cell c
14.3288
Å
α angle
80.94
°
β angle
80.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Te3Br
Te
3.00 · 37.5%
Nd
4.00 · 50.0%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-1.3137
eV/atom
Corrected total energy
-40.6969
eV
Raw total energy
-40.6969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

NdTe Nd NdBr2

Computed at

2023-09-14 21:58:55.995729

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: agm006037726).

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 agm006037726
data_agm006037726
_cell_length_a     4.51101
_cell_length_b     4.51101
_cell_length_c     14.32883
_cell_angle_alpha  80.94339
_cell_angle_beta   80.94340
_cell_angle_gamma  60.00000
_cell_volume       248.30941
_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
  Te1 Te 0.74696 0.74696 0.75911 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.25304 0.25304 0.24089 1.00000
  Nd1 Nd 0.62910 0.62910 0.11271 1.00000
  Nd2 Nd 0.87545 0.87545 0.37366 1.00000
  Nd3 Nd 0.37090 0.37090 0.88729 1.00000
  Nd4 Nd 0.12455 0.12455 0.62634 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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