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Ca2(HgAs)3

Alexandria ALEX

Alex-ID: agm009240328 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca2(HgAs)3
Alex-ID
agm009240328
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
425.05
ų
Cell a
7.8759
Å
Cell b
7.8759
Å
Cell c
7.9123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(HgAs)3
Ca
4.00 · 25.0%
Hg
6.00 · 37.5%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-0.4172
eV/atom
Corrected total energy
-44.7455
eV
Raw total energy
-44.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1565_spg2

Decomposition

Ca2As3 Hg

Computed at

2024-05-10 23:30:18.567244

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: agm009240328).

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 agm009240328
data_agm009240328
_cell_length_a     7.87592
_cell_length_b     7.87592
_cell_length_c     7.91228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       425.04518
_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 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Hg1 Hg 0.23606 0.00000 0.75000 1.00000
  Hg2 Hg 0.76394 0.76394 0.75000 1.00000
  Hg3 Hg 0.00000 0.23606 0.75000 1.00000
  Hg4 Hg 0.76394 0.00000 0.25000 1.00000
  Hg5 Hg 0.23606 0.23606 0.25000 1.00000
  Hg6 Hg 0.00000 0.76394 0.25000 1.00000
  As1 As 0.61013 0.00000 0.75000 1.00000
  As2 As 0.38987 0.38987 0.75000 1.00000
  As3 As 0.00000 0.61013 0.75000 1.00000
  As4 As 0.38987 0.00000 0.25000 1.00000
  As5 As 0.61013 0.61013 0.25000 1.00000
  As6 As 0.00000 0.38987 0.25000 1.00000
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