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CeNd7Hg4

Alexandria ALEX

Alex-ID: agm003669736 · Space group: C2/m (#12)

Basic Information

Formula
CeNd7Hg4
Alex-ID
agm003669736
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.52
ų
Cell a
5.8179
Å
Cell b
9.2022
Å
Cell c
8.0331
Å
α angle
71.11
°
β angle
68.77
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd7Hg4
Ce
1.00 · 8.3%
Nd
7.00 · 58.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-42.0563
eV
Raw total energy
-42.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.0776
Total magnetisation
1.0937
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Nd2Hg NdHg Ce

Computed at

2022-04-08 19:14:03.843101

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: agm003669736).

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 agm003669736
data_agm003669736
_cell_length_a     5.81789
_cell_length_b     9.20218
_cell_length_c     8.03312
_cell_angle_alpha  71.10752
_cell_angle_beta   68.76962
_cell_angle_gamma  71.57189
_cell_volume       369.51794
_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 0.79441 0.88969 0.52149 1.00000
  Nd2 Nd 0.20559 0.11031 0.47851 1.00000
  Nd3 Nd 0.06487 0.59729 0.27298 1.00000
  Nd4 Nd 0.93513 0.40271 0.72702 1.00000
  Nd5 Nd 0.26549 0.68824 0.78077 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.73451 0.31176 0.21923 1.00000
  Hg1 Hg 0.54800 0.27021 0.63378 1.00000
  Hg2 Hg 0.45200 0.72979 0.36622 1.00000
  Hg3 Hg 0.68703 0.65616 0.96977 1.00000
  Hg4 Hg 0.31297 0.34384 0.03023 1.00000
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