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Ca2Cr2Hg3

Alexandria ALEX

Alex-ID: agm009802633 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Cr2Hg3
Alex-ID
agm009802633
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.15
ų
Cell a
5.7145
Å
Cell b
5.7145
Å
Cell c
8.0194
Å
α angle
87.14
°
β angle
87.14
°
γ angle
39.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cr2Hg3
Ca
2.00 · 28.6%
Cr
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4462
eV/atom
Formation energy
0.1162
eV/atom
Corrected total energy
-23.5201
eV
Raw total energy
-23.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
3.6713
Total magnetisation
8.5911
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Ca3Hg4 CaHg3 Cr

Computed at

2024-06-28 21:01:52.788598

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: agm009802633).

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 agm009802633
data_agm009802633
_cell_length_a     5.71446
_cell_length_b     5.71446
_cell_length_c     8.01943
_cell_angle_alpha  87.14074
_cell_angle_beta   87.14074
_cell_angle_gamma  39.16305
_cell_volume       165.14991
_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 0.91507 0.91507 0.71010 1.00000
  Ca2 Ca 0.08493 0.08493 0.28990 1.00000
  Cr1 Cr 0.81226 0.81226 0.11953 1.00000
  Cr2 Cr 0.18774 0.18774 0.88047 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.64273 0.64273 0.60239 1.00000
  Hg3 Hg 0.35727 0.35727 0.39761 1.00000
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