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NdHgBr3

Alexandria ALEX

Alex-ID: agm005809738 · Space group: R-3 (#148)

Basic Information

Formula
NdHgBr3
Alex-ID
agm005809738
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.29
ų
Cell a
7.5716
Å
Cell b
7.5716
Å
Cell c
11.0394
Å
α angle
69.94
°
β angle
69.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHgBr3
Nd
2.00 · 20.0%
Hg
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.4627
eV/atom
Corrected total energy
-34.9306
eV
Raw total energy
-34.9306
eV

Electronic Structure

Indirect band gap
2.6979
eV
Direct band gap
2.9722
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

NdBr3 Hg

Computed at

2023-07-02 23:54:44.850283

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: agm005809738).

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 agm005809738
data_agm005809738
_cell_length_a     7.57165
_cell_length_b     7.57164
_cell_length_c     11.03939
_cell_angle_alpha  69.94401
_cell_angle_beta   69.94399
_cell_angle_gamma  59.99994
_cell_volume       503.29072
_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 0.66686 0.66686 0.99943 1.00000
  Nd2 Nd 0.33314 0.33314 0.00057 1.00000
  Hg1 Hg 0.84103 0.84103 0.47691 1.00000
  Hg2 Hg 0.15897 0.15897 0.52309 1.00000
  Br1 Br 0.31934 0.57126 0.16503 1.00000
  Br2 Br 0.94436 0.31934 0.16503 1.00000
  Br3 Br 0.57126 0.94436 0.16503 1.00000
  Br4 Br 0.42874 0.05564 0.83497 1.00000
  Br5 Br 0.05564 0.68066 0.83497 1.00000
  Br6 Br 0.68066 0.42874 0.83497 1.00000
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