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CaMgHg

Alexandria ALEX

Alex-ID: agm069944889 · Space group: I4/mmm (#139)

Basic Information

Formula
CaMgHg
Alex-ID
agm069944889
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.07
ų
Cell a
8.5713
Å
Cell b
8.5713
Å
Cell c
8.5713
Å
α angle
149.57
°
β angle
149.57
°
γ angle
43.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgHg
Ca
2.00 · 33.3%
Mg
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3777
eV/atom
Corrected total energy
-10.1814
eV
Raw total energy
-10.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_703_spg2

Decomposition

CaMgHg

Computed at

2025-04-13 23:20:59

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: agm069944889).

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 agm069944889
data_agm069944889
_cell_length_a     8.57134
_cell_length_b     8.57134
_cell_length_c     8.57134
_cell_angle_alpha  149.57294
_cell_angle_beta   149.57294
_cell_angle_gamma  43.56864
_cell_volume       161.06922
_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 0.67420 0.67420 0.00000 1.00000
  Ca2 Ca 0.32580 0.32580 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.12341 0.12341 0.00000 1.00000
  Hg2 Hg 0.87659 0.87659 0.00000 1.00000
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