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CaHo5Hg6

Alexandria ALEX

Alex-ID: agm063719306 · Space group: Immm (#71)

Basic Information

Formula
CaHo5Hg6
Alex-ID
agm063719306
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.20
ų
Cell a
9.0813
Å
Cell b
9.0813
Å
Cell c
9.0813
Å
α angle
146.41
°
β angle
131.55
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo5Hg6
Ca
1.00 · 8.3%
Ho
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4691
eV/atom
Corrected total energy
-32.6895
eV
Raw total energy
-32.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

CaHo3Hg4 HoHg

Computed at

2024-11-01 15:25:28.826102

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: agm063719306).

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 agm063719306
data_agm063719306
_cell_length_a     9.08132
_cell_length_b     9.08132
_cell_length_c     9.08132
_cell_angle_alpha  146.41003
_cell_angle_beta   131.55340
_cell_angle_gamma  60.24212
_cell_volume       307.19982
_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
  Ho1 Ho 0.16181 0.66181 0.50000 1.00000
  Ho2 Ho 0.33110 0.33110 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.66890 0.66890 0.00000 1.00000
  Ho5 Ho 0.83819 0.33819 0.50000 1.00000
  Hg1 Hg 0.08656 0.83083 0.25573 1.00000
  Hg2 Hg 0.57510 0.83083 0.74427 1.00000
  Hg3 Hg 0.26069 0.50000 0.76069 1.00000
  Hg4 Hg 0.73931 0.50000 0.23931 1.00000
  Hg5 Hg 0.42490 0.16917 0.25573 1.00000
  Hg6 Hg 0.91344 0.16917 0.74427 1.00000
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