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CeNd4Hg7

Alexandria ALEX

Alex-ID: agm003669735 · Space group: C2/m (#12)

Basic Information

Formula
CeNd4Hg7
Alex-ID
agm003669735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.30
ų
Cell a
5.6963
Å
Cell b
9.9830
Å
Cell c
7.1159
Å
α angle
82.15
°
β angle
66.41
°
γ angle
73.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd4Hg7
Ce
1.00 · 8.3%
Nd
4.00 · 33.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.2587
eV/atom
Corrected total energy
-30.6546
eV
Raw total energy
-30.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.3697
Total magnetisation
1.2130
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd3Hg4 CeHg2 CeHg

Computed at

2022-04-08 19:18:09.118788

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: agm003669735).

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 agm003669735
data_agm003669735
_cell_length_a     5.69628
_cell_length_b     9.98297
_cell_length_c     7.11588
_cell_angle_alpha  82.15019
_cell_angle_beta   66.40609
_cell_angle_gamma  73.42322
_cell_volume       355.29650
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.58119 0.22326 0.61436 1.00000
  Nd2 Nd 0.41881 0.77674 0.38564 1.00000
  Nd3 Nd 0.74226 0.67100 0.84449 1.00000
  Nd4 Nd 0.25774 0.32900 0.15551 1.00000
  Hg1 Hg 0.79263 0.91293 0.50182 1.00000
  Hg2 Hg 0.20737 0.08707 0.49818 1.00000
  Hg3 Hg 0.07586 0.66963 0.17864 1.00000
  Hg4 Hg 0.92414 0.33037 0.82136 1.00000
  Hg5 Hg 0.36235 0.53791 0.73740 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63765 0.46209 0.26260 1.00000
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