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CaHg2Rh

Alexandria ALEX

Alex-ID: agm002052271 · Space group: P1 (#1)

Basic Information

Formula
CaHg2Rh
Alex-ID
agm002052271
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
190.04
ų
Cell a
5.5178
Å
Cell b
5.7325
Å
Cell c
7.0598
Å
α angle
70.95
°
β angle
79.19
°
γ angle
64.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHg2Rh
Ca
2.00 · 25.0%
Rh
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-22.1556
eV
Raw total energy
-22.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
3.6430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1457_spg15

Decomposition

CaHg3 Rh CaRh2

Computed at

2021-10-19 06:11:40

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: agm002052271).

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 agm002052271
data_agm002052271
_cell_length_a     5.51780
_cell_length_b     5.73254
_cell_length_c     7.05984
_cell_angle_alpha  70.95037
_cell_angle_beta   79.18879
_cell_angle_gamma  64.37862
_cell_volume       190.04237
_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 0.64179 0.25480 0.75810 1.00000
  Ca2 Ca 0.30492 0.81731 0.03637 1.00000
  Rh1 Rh 0.17322 0.25839 0.63874 1.00000
  Rh2 Rh 0.62335 0.80557 0.64584 1.00000
  Hg1 Hg 0.96194 0.45711 0.96392 1.00000
  Hg2 Hg 0.14248 0.80628 0.57765 1.00000
  Hg3 Hg 0.49801 0.20129 0.27146 1.00000
  Hg4 Hg 0.83452 0.59889 0.32405 1.00000
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