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Ca2HgAu3

Alexandria ALEX

Alex-ID: agm003413402 · Space group: Fmmm (#69)

Basic Information

Formula
Ca2HgAu3
Alex-ID
agm003413402
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
285.09
ų
Cell a
6.0235
Å
Cell b
6.0235
Å
Cell c
8.9834
Å
α angle
103.46
°
β angle
103.46
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HgAu3
Ca
4.00 · 33.3%
Hg
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.6254
eV/atom
Corrected total energy
-35.8993
eV
Raw total energy
-35.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

CaHgAu Ca3Au5 Hg

Computed at

2022-02-12 15:55:19.960186

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: agm003413402).

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 agm003413402
data_agm003413402
_cell_length_a     6.02348
_cell_length_b     6.02348
_cell_length_c     8.98338
_cell_angle_alpha  103.46142
_cell_angle_beta   103.46142
_cell_angle_gamma  107.79637
_cell_volume       285.09355
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75378 0.75378 1.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24622 0.24622 0.00000 1.00000
  Hg1 Hg 0.66624 0.66624 0.33248 1.00000
  Hg2 Hg 0.33376 0.33376 0.66752 1.00000
  Au1 Au 0.33264 0.83506 0.16770 1.00000
  Au2 Au 0.16494 0.66736 0.83230 1.00000
  Au3 Au 0.66736 0.16494 0.83230 1.00000
  Au4 Au 0.83506 0.33264 0.16770 1.00000
  Au5 Au 0.16450 0.16450 0.32899 1.00000
  Au6 Au 0.83550 0.83550 0.67101 1.00000
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