Navigation

HEAS Data Platform · Materials Science Database

Ca4Hg

Alexandria ALEX

Alex-ID: agm044007985 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca4Hg
Alex-ID
agm044007985
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
366.80
ų
Cell a
9.9252
Å
Cell b
3.9471
Å
Cell c
9.6412
Å
α angle
90.00
°
β angle
103.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hg
Ca
8.00 · 80.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-18.9190
eV
Raw total energy
-18.9190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
11.1167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_83_spg12

Decomposition

Ca3Hg Ca

Computed at

2025-01-14 09:14:39

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: agm044007985).

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 agm044007985
data_agm044007985
_cell_length_a     9.92517
_cell_length_b     3.94714
_cell_length_c     9.64123
_cell_angle_alpha  90.00000
_cell_angle_beta   103.80422
_cell_angle_gamma  90.00000
_cell_volume       366.79592
_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 0.37716 0.25000 0.35041 1.00000
  Ca2 Ca 0.62284 0.75000 0.64959 1.00000
  Ca3 Ca 0.02249 0.75000 0.17744 1.00000
  Ca4 Ca 0.97751 0.25000 0.82256 1.00000
  Ca5 Ca 0.67162 0.25000 0.01857 1.00000
  Ca6 Ca 0.32838 0.75000 0.98143 1.00000
  Ca7 Ca 0.17348 0.75000 0.58116 1.00000
  Ca8 Ca 0.82652 0.25000 0.41884 1.00000
  Hg1 Hg 0.40649 0.25000 0.74173 1.00000
  Hg2 Hg 0.59351 0.75000 0.25827 1.00000
Get direct link