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CaAl2Hg

Alexandria ALEX

Alex-ID: agm002787215 · Space group: I-42d (#122)

Basic Information

Formula
CaAl2Hg
Alex-ID
agm002787215
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
215.36
ų
Cell a
4.7170
Å
Cell b
4.7170
Å
Cell c
10.2378
Å
α angle
76.68
°
β angle
76.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2Hg
Ca
2.00 · 25.0%
Hg
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3553
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-19.3236
eV
Raw total energy
-19.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaAl3Hg CaAlHg

Computed at

2016-01-13 08:54:18

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: agm002787215).

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 agm002787215
data_agm002787215
_cell_length_a     4.71698
_cell_length_b     4.71698
_cell_length_c     10.23776
_cell_angle_alpha  76.68103
_cell_angle_beta   76.68103
_cell_angle_gamma  90.00000
_cell_volume       215.36152
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.76206 0.12500 0.25000 1.00000
  Al2 Al 0.98794 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.23794 0.75000 1.00000
  Al4 Al 0.87500 0.01206 0.75000 1.00000
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