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CaNd5Hg6

Alexandria ALEX

Alex-ID: agm006117005 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd5Hg6
Alex-ID
agm006117005
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
337.01
ų
Cell a
5.4086
Å
Cell b
7.6802
Å
Cell c
8.5537
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd5Hg6
Ca
1.00 · 8.3%
Nd
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4597
eV/atom
Corrected total energy
-33.5457
eV
Raw total energy
-33.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.2516
Total magnetisation
1.3782
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CaNd2Hg3 NdHg

Computed at

2023-09-16 06:32:37.817829

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: agm006117005).

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 agm006117005
data_agm006117005
_cell_length_a     5.40859
_cell_length_b     7.68021
_cell_length_c     8.55372
_cell_angle_alpha  90.00007
_cell_angle_beta   71.53021
_cell_angle_gamma  89.99984
_cell_volume       337.01191
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66804 0.50000 0.66412 1.00000
  Nd2 Nd 0.33599 0.00000 0.32783 1.00000
  Nd3 Nd 1.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66401 0.00000 0.67217 1.00000
  Nd5 Nd 0.33196 0.50000 0.33588 1.00000
  Hg1 Hg 0.83375 0.75265 0.33220 1.00000
  Hg2 Hg 0.83373 0.24735 0.33220 1.00000
  Hg3 Hg 0.50003 0.24991 1.00000 1.00000
  Hg4 Hg 0.49997 0.75009 1.00000 1.00000
  Hg5 Hg 0.16627 0.75265 0.66780 1.00000
  Hg6 Hg 0.16625 0.24735 0.66780 1.00000
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