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CaNiHg

Alexandria ALEX

Alex-ID: agm002051998 · Space group: Imma (#74)

Basic Information

Formula
CaNiHg
Alex-ID
agm002051998
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
277.09
ų
Cell a
4.4562
Å
Cell b
4.6475
Å
Cell c
13.3791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNiHg
Ni
4.00 · 33.3%
Ca
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.2010
eV/atom
Corrected total energy
-34.9990
eV
Raw total energy
-34.9990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.2121
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_623_spg74

Decomposition

Ni CaHg

Computed at

2021-10-18 20:04:04

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: agm002051998).

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 agm002051998
data_agm002051998
_cell_length_a     4.45622
_cell_length_b     4.64753
_cell_length_c     13.37908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.08597
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.25000 0.38468 1.00000
  Ca2 Ca 0.00000 0.75000 0.61532 1.00000
  Ca3 Ca 0.50000 0.75000 0.88468 1.00000
  Ca4 Ca 0.50000 0.25000 0.11532 1.00000
  Hg1 Hg 0.00000 0.25000 0.82341 1.00000
  Hg2 Hg 0.00000 0.75000 0.17659 1.00000
  Hg3 Hg 0.50000 0.75000 0.32341 1.00000
  Hg4 Hg 0.50000 0.25000 0.67659 1.00000
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