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Ca2Ag5Hg

Alexandria ALEX

Alex-ID: agm005992477 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Ag5Hg
Alex-ID
agm005992477
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.97
ų
Cell a
4.2357
Å
Cell b
9.0633
Å
Cell c
9.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ag5Hg
Ca
4.00 · 25.0%
Ag
10.00 · 62.5%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-40.5946
eV
Raw total energy
-40.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.2890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ca2Ag7 Ca3Hg4 CaHg3

Computed at

2023-08-21 17:37:13

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: agm005992477).

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 agm005992477
data_agm005992477
_cell_length_a     4.23567
_cell_length_b     9.06328
_cell_length_c     9.96529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.51335
_cell_volume       371.96741
_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 0.81391 0.62782 0.75000 1.00000
  Ca2 Ca 0.18609 0.37218 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 0.20770 0.41539 0.89947 1.00000
  Ag2 Ag 0.79230 0.58461 0.10053 1.00000
  Ag3 Ag 0.20770 0.41539 0.60053 1.00000
  Ag4 Ag 0.79230 0.58461 0.39947 1.00000
  Ag5 Ag 0.36610 0.73220 0.97013 1.00000
  Ag6 Ag 0.63390 0.26780 0.02987 1.00000
  Ag7 Ag 0.36610 0.73220 0.52987 1.00000
  Ag8 Ag 0.63390 0.26780 0.47013 1.00000
  Ag9 Ag 0.62614 0.25228 0.75000 1.00000
  Ag10 Ag 0.37386 0.74772 0.25000 1.00000
  Hg1 Hg 0.46587 0.93175 0.75000 1.00000
  Hg2 Hg 0.53413 0.06825 0.25000 1.00000
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