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Nd6CoHg3

Alexandria ALEX

Alex-ID: agm003573129 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Nd6CoHg3
Alex-ID
agm003573129
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
607.89
ų
Cell a
8.4870
Å
Cell b
8.4870
Å
Cell c
8.4870
Å
α angle
93.42
°
β angle
93.42
°
γ angle
93.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CoHg3
Nd
12.00 · 60.0%
Co
2.00 · 10.0%
Hg
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-77.8074
eV
Raw total energy
-77.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1075
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_196_spg167

Decomposition

Nd4CoHg NdHg

Computed at

2022-03-28 23:50:07.152023

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: agm003573129).

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 agm003573129
data_agm003573129
_cell_length_a     8.48696
_cell_length_b     8.48696
_cell_length_c     8.48696
_cell_angle_alpha  93.42224
_cell_angle_beta   93.42224
_cell_angle_gamma  93.42224
_cell_volume       607.89496
_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 0.30960 0.07772 0.96717 1.00000
  Nd2 Nd 0.92228 0.03283 0.69040 1.00000
  Nd3 Nd 0.57782 0.80977 0.46747 1.00000
  Nd4 Nd 0.03283 0.69040 0.92228 1.00000
  Nd5 Nd 0.46747 0.57782 0.80977 1.00000
  Nd6 Nd 0.19023 0.53253 0.42218 1.00000
  Nd7 Nd 0.80977 0.46747 0.57782 1.00000
  Nd8 Nd 0.53253 0.42218 0.19023 1.00000
  Nd9 Nd 0.96717 0.30960 0.07772 1.00000
  Nd10 Nd 0.42218 0.19023 0.53253 1.00000
  Nd11 Nd 0.07772 0.96717 0.30960 1.00000
  Nd12 Nd 0.69040 0.92228 0.03283 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.24982 0.85170 0.64792 1.00000
  Hg2 Hg 0.85170 0.64792 0.24982 1.00000
  Hg3 Hg 0.35208 0.75018 0.14830 1.00000
  Hg4 Hg 0.64792 0.24982 0.85170 1.00000
  Hg5 Hg 0.14830 0.35208 0.75018 1.00000
  Hg6 Hg 0.75018 0.14830 0.35208 1.00000
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