Navigation

HEAS Data Platform · Materials Science Database

Nd4HgCl5

Alexandria ALEX

Alex-ID: agm006123771 · Space group: C2/m (#12)

Basic Information

Formula
Nd4HgCl5
Alex-ID
agm006123771
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.56
ų
Cell a
4.0066
Å
Cell b
8.8359
Å
Cell c
9.2646
Å
α angle
101.43
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HgCl5
Nd
4.00 · 40.0%
Hg
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.8417
eV/atom
Corrected total energy
-44.1367
eV
Raw total energy
-44.1367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_327_spg12

Decomposition

Nd2Cl5 Nd2Cl3 NdHg

Computed at

2023-10-10 23:00:20

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: agm006123771).

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 agm006123771
data_agm006123771
_cell_length_a     4.00660
_cell_length_b     8.83590
_cell_length_c     9.26458
_cell_angle_alpha  101.42582
_cell_angle_beta   102.48781
_cell_angle_gamma  90.00000
_cell_volume       313.56315
_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 0.66853 0.07439 0.33705 1.00000
  Nd2 Nd 0.00382 0.25266 0.00763 1.00000
  Nd3 Nd 0.33147 0.92561 0.66295 1.00000
  Nd4 Nd 0.99618 0.74734 0.99237 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16655 0.30893 0.33310 1.00000
  Cl2 Cl 0.16626 0.83109 0.33252 1.00000
  Cl3 Cl 0.83374 0.16891 0.66748 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.83345 0.69107 0.66690 1.00000
Get direct link