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CaHgRh

Alexandria ALEX

Alex-ID: agm002052280 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaHgRh
Alex-ID
agm002052280
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.44
ų
Cell a
5.3744
Å
Cell b
4.5726
Å
Cell c
11.5732
Å
α angle
90.00
°
β angle
100.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHgRh
Ca
4.00 · 33.3%
Rh
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.3378
eV/atom
Corrected total energy
-42.9110
eV
Raw total energy
-42.9110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
6.0242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4605_spg12

Decomposition

Ca3Hg4 CaHg3 CaRh2

Computed at

2021-10-19 04:53:17

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: agm002052280).

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 agm002052280
data_agm002052280
_cell_length_a     5.37443
_cell_length_b     4.57264
_cell_length_c     11.57318
_cell_angle_alpha  90.00000
_cell_angle_beta   100.73163
_cell_angle_gamma  90.00000
_cell_volume       279.44066
_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 0.81178 0.00000 0.12058 1.00000
  Ca2 Ca 0.18822 0.00000 0.87942 1.00000
  Ca3 Ca 0.81178 0.50000 0.62058 1.00000
  Ca4 Ca 0.18822 0.50000 0.37942 1.00000
  Rh1 Rh 0.62150 0.00000 0.78412 1.00000
  Rh2 Rh 0.37850 0.00000 0.21588 1.00000
  Rh3 Rh 0.62150 0.50000 0.28412 1.00000
  Rh4 Rh 0.37850 0.50000 0.71588 1.00000
  Hg1 Hg 0.23628 0.00000 0.58876 1.00000
  Hg2 Hg 0.76372 0.00000 0.41124 1.00000
  Hg3 Hg 0.23628 0.50000 0.08876 1.00000
  Hg4 Hg 0.76372 0.50000 0.91124 1.00000
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