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CaHg2Ge

Alexandria ALEX

Alex-ID: agm002811692 · Space group: I-42d (#122)

Basic Information

Formula
CaHg2Ge
Alex-ID
agm002811692
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
212.18
ų
Cell a
4.5075
Å
Cell b
4.5075
Å
Cell c
10.9188
Å
α angle
78.09
°
β angle
78.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHg2Ge
Ge
2.00 · 25.0%
Ca
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-15.7044
eV
Raw total energy
-15.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.7160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CaHg3 CaGe2 Hg

Computed at

2017-01-27 09:49:45

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: agm002811692).

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 agm002811692
data_agm002811692
_cell_length_a     4.50751
_cell_length_b     4.50751
_cell_length_c     10.91879
_cell_angle_alpha  78.08791
_cell_angle_beta   78.08791
_cell_angle_gamma  90.00000
_cell_volume       212.18219
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.65075 0.12500 0.25000 1.00000
  Hg2 Hg 0.09925 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.34925 0.75000 1.00000
  Hg4 Hg 0.87500 0.90075 0.75000 1.00000
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