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CaHgRh

Alexandria ALEX

Alex-ID: agm002052286 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CaHgRh
Alex-ID
agm002052286
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.08
ų
Cell a
4.6077
Å
Cell b
4.4076
Å
Cell c
6.6470
Å
α angle
90.00
°
β angle
109.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHgRh
Ca
2.00 · 33.3%
Rh
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-21.3972
eV
Raw total energy
-21.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.7292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_627_spg63

Decomposition

Ca3Hg4 CaHg3 CaRh2

Computed at

2021-10-19 03:55:48

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: agm002052286).

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 agm002052286
data_agm002052286
_cell_length_a     4.60769
_cell_length_b     4.40756
_cell_length_c     6.64697
_cell_angle_alpha  90.00000
_cell_angle_beta   109.70786
_cell_angle_gamma  90.00000
_cell_volume       127.08415
_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 0.85729 0.50000 0.21319 1.00000
  Ca2 Ca 0.14271 0.50000 0.78681 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.35966 0.00000 0.21658 1.00000
  Hg2 Hg 0.64034 0.00000 0.78342 1.00000
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