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CsMg3Hg2

Alexandria ALEX

Alex-ID: agm005809132 · Space group: C2/m (#12)

Basic Information

Formula
CsMg3Hg2
Alex-ID
agm005809132
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.80
ų
Cell a
4.6850
Å
Cell b
9.4187
Å
Cell c
9.5461
Å
α angle
112.50
°
β angle
90.00
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg3Hg2
Cs
2.00 · 16.7%
Mg
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.1180
eV/atom
Corrected total energy
-14.1404
eV
Raw total energy
-14.1404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.4528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Mg2Hg Cs2Hg

Computed at

2023-08-22 14:25:35.066721

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: agm005809132).

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 agm005809132
data_agm005809132
_cell_length_a     4.68495
_cell_length_b     9.41875
_cell_length_c     9.54606
_cell_angle_alpha  112.50098
_cell_angle_beta   89.99999
_cell_angle_gamma  104.40082
_cell_volume       374.79986
_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
  Cs1 Cs 0.84041 0.68081 0.93937 1.00000
  Cs2 Cs 0.15959 0.31919 0.06063 1.00000
  Mg1 Mg 0.31989 0.63978 0.56249 1.00000
  Mg2 Mg 0.96800 0.93600 0.63691 1.00000
  Mg3 Mg 0.58414 0.16827 0.64250 1.00000
  Mg4 Mg 0.41586 0.83173 0.35750 1.00000
  Mg5 Mg 0.03200 0.06400 0.36309 1.00000
  Mg6 Mg 0.68011 0.36022 0.43751 1.00000
  Hg1 Hg 0.47873 0.95745 0.82478 1.00000
  Hg2 Hg 0.52127 0.04255 0.17522 1.00000
  Hg3 Hg 0.82121 0.64243 0.36701 1.00000
  Hg4 Hg 0.17879 0.35757 0.63299 1.00000
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