Navigation

HEAS Data Platform · Materials Science Database

Ca2CdHg5

Alexandria ALEX

Alex-ID: agm005991315 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2CdHg5
Alex-ID
agm005991315
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
428.68
ų
Cell a
4.3790
Å
Cell b
9.6232
Å
Cell c
10.4469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdHg5
Ca
4.00 · 25.0%
Cd
2.00 · 12.5%
Hg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-17.4858
eV
Raw total energy
-17.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

CaCdHg2 CaHg3

Computed at

2023-08-21 18:35:19

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: agm005991315).

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 agm005991315
data_agm005991315
_cell_length_a     4.37895
_cell_length_b     9.62320
_cell_length_c     10.44694
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  103.15115
_cell_volume       428.68349
_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 0.81300 0.62601 0.75000 1.00000
  Ca2 Ca 0.18700 0.37399 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.46287 0.92574 0.75000 1.00000
  Cd2 Cd 0.53713 0.07426 0.25000 1.00000
  Hg1 Hg 0.20933 0.41867 0.89861 1.00000
  Hg2 Hg 0.79067 0.58133 0.10139 1.00000
  Hg3 Hg 0.20933 0.41867 0.60139 1.00000
  Hg4 Hg 0.79067 0.58133 0.39861 1.00000
  Hg5 Hg 0.37112 0.74225 0.96658 1.00000
  Hg6 Hg 0.62888 0.25775 0.03342 1.00000
  Hg7 Hg 0.37112 0.74225 0.53342 1.00000
  Hg8 Hg 0.62888 0.25775 0.46658 1.00000
  Hg9 Hg 0.61290 0.22581 0.75000 1.00000
  Hg10 Hg 0.38710 0.77419 0.25000 1.00000
Get direct link