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Nd7HgBr12

Alexandria ALEX

Alex-ID: agm005804656 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7HgBr12
Alex-ID
agm005804656
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
691.21
ų
Cell a
9.6618
Å
Cell b
9.6618
Å
Cell c
9.6618
Å
α angle
109.59
°
β angle
109.59
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7HgBr12
Nd
7.00 · 35.0%
Hg
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.5482
eV/atom
Corrected total energy
-84.8063
eV
Raw total energy
-84.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4698
Total magnetisation
1.9975
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

NdHg NdBr2

Computed at

2023-07-15 12:28:57.226163

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: agm005804656).

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 agm005804656
data_agm005804656
_cell_length_a     9.66184
_cell_length_b     9.66184
_cell_length_c     9.66184
_cell_angle_alpha  109.59149
_cell_angle_beta   109.59149
_cell_angle_gamma  109.59149
_cell_volume       691.20726
_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 0.94003 0.64547 0.86065 1.00000
  Nd2 Nd 0.35453 0.13935 0.05997 1.00000
  Nd3 Nd 0.13935 0.05997 0.35453 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.86065 0.94003 0.64547 1.00000
  Nd6 Nd 0.64547 0.86065 0.94003 1.00000
  Nd7 Nd 0.05997 0.35453 0.13935 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92407 0.30146 0.78370 1.00000
  Br2 Br 0.69854 0.21630 0.07593 1.00000
  Br3 Br 0.48597 0.15886 0.39786 1.00000
  Br4 Br 0.84114 0.60214 0.51403 1.00000
  Br5 Br 0.21630 0.07593 0.69854 1.00000
  Br6 Br 0.60214 0.51403 0.84114 1.00000
  Br7 Br 0.39786 0.48597 0.15886 1.00000
  Br8 Br 0.78370 0.92407 0.30146 1.00000
  Br9 Br 0.15886 0.39786 0.48597 1.00000
  Br10 Br 0.51403 0.84114 0.60214 1.00000
  Br11 Br 0.30146 0.78370 0.92407 1.00000
  Br12 Br 0.07593 0.69854 0.21630 1.00000
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