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Nd2HgC2

Alexandria ALEX

Alex-ID: agm005874533 · Space group: C2/c (#15)

Basic Information

Formula
Nd2HgC2
Alex-ID
agm005874533
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.61
ų
Cell a
4.0671
Å
Cell b
7.0823
Å
Cell c
8.0356
Å
α angle
106.87
°
β angle
104.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HgC2
Nd
4.00 · 40.0%
Hg
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2873
eV/atom
Corrected total energy
-59.5803
eV
Raw total energy
-59.5803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0612
eV
DOS at Fermi level
3.9042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1472_spg15

Decomposition

Nd2HgC2

Computed at

2023-08-03 12:14:17.842790

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: agm005874533).

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 agm005874533
data_agm005874533
_cell_length_a     4.06705
_cell_length_b     7.08234
_cell_length_c     8.03563
_cell_angle_alpha  106.87239
_cell_angle_beta   104.65887
_cell_angle_gamma  90.00000
_cell_volume       213.61133
_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 0.51163 0.37375 0.69689 1.00000
  Nd2 Nd 0.18526 0.87375 0.69689 1.00000
  Nd3 Nd 0.48837 0.62625 0.30311 1.00000
  Nd4 Nd 0.81474 0.12625 0.30311 1.00000
  Hg1 Hg 0.92364 0.75000 0.00000 1.00000
  Hg2 Hg 0.07636 0.25000 1.00000 1.00000
  C1 C 0.35615 0.02414 0.45046 1.00000
  C2 C 0.90569 0.47586 0.54954 1.00000
  C3 C 0.64385 0.97586 0.54954 1.00000
  C4 C 0.09431 0.52414 0.45046 1.00000
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