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Nd4HgBr5

Alexandria ALEX

Alex-ID: agm003658366 · Space group: C2/m (#12)

Basic Information

Formula
Nd4HgBr5
Alex-ID
agm003658366
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.90
ų
Cell a
4.1348
Å
Cell b
9.0238
Å
Cell c
9.5606
Å
α angle
101.53
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HgBr5
Nd
4.00 · 40.0%
Hg
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-1.3293
eV/atom
Corrected total energy
-41.1082
eV
Raw total energy
-41.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6935
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Nd2Hg NdHg NdBr2

Computed at

2022-04-06 05:07:09.820133

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: agm003658366).

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 agm003658366
data_agm003658366
_cell_length_a     4.13476
_cell_length_b     9.02384
_cell_length_c     9.56064
_cell_angle_alpha  101.53348
_cell_angle_beta   102.48819
_cell_angle_gamma  90.00000
_cell_volume       340.89973
_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 0.66411 0.07311 0.32821 1.00000
  Nd2 Nd 0.00338 0.24288 0.00676 1.00000
  Nd3 Nd 0.33589 0.92689 0.67179 1.00000
  Nd4 Nd 0.99662 0.75712 0.99324 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16843 0.32039 0.33686 1.00000
  Br2 Br 0.16810 0.82368 0.33619 1.00000
  Br3 Br 0.83190 0.17632 0.66381 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.83157 0.67961 0.66314 1.00000
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