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Ca2AgHg5

Alexandria ALEX

Alex-ID: agm005992484 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2AgHg5
Alex-ID
agm005992484
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
415.06
ų
Cell a
3.9295
Å
Cell b
10.3112
Å
Cell c
10.4350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AgHg5
Ca
4.00 · 25.0%
Ag
2.00 · 12.5%
Hg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.2583
eV/atom
Corrected total energy
-21.4532
eV
Raw total energy
-21.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
8.5049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_979_spg63

Decomposition

Ca2Ag7 Ca3Hg4 CaHg3

Computed at

2023-08-21 18:14:17

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: agm005992484).

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 agm005992484
data_agm005992484
_cell_length_a     3.92949
_cell_length_b     10.31124
_cell_length_c     10.43504
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  100.98452
_cell_volume       415.05905
_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 0.82311 0.64622 0.75000 1.00000
  Ca2 Ca 0.17689 0.35378 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.45080 0.90159 0.75000 1.00000
  Ag2 Ag 0.54920 0.09841 0.25000 1.00000
  Hg1 Hg 0.21746 0.43492 0.89208 1.00000
  Hg2 Hg 0.78254 0.56508 0.10792 1.00000
  Hg3 Hg 0.21746 0.43492 0.60792 1.00000
  Hg4 Hg 0.78254 0.56508 0.39208 1.00000
  Hg5 Hg 0.37435 0.74870 0.97827 1.00000
  Hg6 Hg 0.62565 0.25130 0.02173 1.00000
  Hg7 Hg 0.37435 0.74870 0.52173 1.00000
  Hg8 Hg 0.62565 0.25130 0.47827 1.00000
  Hg9 Hg 0.58986 0.17971 0.75000 1.00000
  Hg10 Hg 0.41014 0.82029 0.25000 1.00000
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