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Ca3(HgAu)4

Alexandria ALEX

Alex-ID: agm005696704 · Space group: Immm (#71)

Basic Information

Formula
Ca3(HgAu)4
Alex-ID
agm005696704
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.32
ų
Cell a
3.6290
Å
Cell b
4.7774
Å
Cell c
15.5705
Å
α angle
81.61
°
β angle
83.50
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(HgAu)4
Ca
3.00 · 27.3%
Hg
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.4637
eV/atom
Corrected total energy
-25.6606
eV
Raw total energy
-25.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.0811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_116_spg2

Decomposition

CaHgAu Ca3Au5 Hg

Computed at

2023-06-29 19:47:17.822973

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: agm005696704).

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 agm005696704
data_agm005696704
_cell_length_a     3.62902
_cell_length_b     4.77744
_cell_length_c     15.57047
_cell_angle_alpha  81.61432
_cell_angle_beta   83.49831
_cell_angle_gamma  89.91687
_cell_volume       265.31684
_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 0.14028 0.63895 0.71896 1.00000
  Ca2 Ca 0.85974 0.36108 0.28104 1.00000
  Ca3 Ca 0.00001 0.00001 1.00000 1.00000
  Hg1 Hg 0.59077 0.09029 0.81652 1.00000
  Hg2 Hg 0.26465 0.26606 0.47016 1.00000
  Hg3 Hg 0.73538 0.73397 0.52984 1.00000
  Hg4 Hg 0.40926 0.90974 0.18348 1.00000
  Au1 Au 0.54395 0.54632 0.90960 1.00000
  Au2 Au 0.45607 0.45370 0.09040 1.00000
  Au3 Au 0.31779 0.81736 0.36499 1.00000
  Au4 Au 0.68224 0.18267 0.63500 1.00000
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