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CsMgHg

Alexandria ALEX

Alex-ID: agm005640127 · Space group: P4/nmm (#129)

Basic Information

Formula
CsMgHg
Alex-ID
agm005640127
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
236.90
ų
Cell a
5.1648
Å
Cell b
5.1631
Å
Cell c
8.8838
Å
α angle
90.02
°
β angle
89.96
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgHg
Cs
2.00 · 33.3%
Mg
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-6.3966
eV
Raw total energy
-6.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.9828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5552_spg123

Decomposition

Mg2Hg Cs2Hg

Computed at

2023-06-19 10:45:37.157866

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: agm005640127).

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 agm005640127
data_agm005640127
_cell_length_a     5.16476
_cell_length_b     5.16311
_cell_length_c     8.88383
_cell_angle_alpha  90.02344
_cell_angle_beta   89.96454
_cell_angle_gamma  90.02256
_cell_volume       236.89833
_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 0.81316 0.86704 0.57099 1.00000
  Cs2 Cs 0.31308 0.36725 0.26802 1.00000
  Mg1 Mg 0.81370 0.36592 0.91994 1.00000
  Mg2 Mg 0.31420 0.86581 0.91983 1.00000
  Hg1 Hg 0.81387 0.86637 0.07565 1.00000
  Hg2 Hg 0.31351 0.36643 0.76319 1.00000
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