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Cd7AgHg3

Alexandria ALEX

Alex-ID: agm005993744 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd7AgHg3
Alex-ID
agm005993744
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
522.62
ų
Cell a
3.1143
Å
Cell b
10.5177
Å
Cell c
16.1329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7AgHg3
Cd
14.00 · 63.6%
Ag
2.00 · 9.1%
Hg
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-19.4648
eV
Raw total energy
-19.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

Cd2Ag Cd Hg

Computed at

2023-08-11 19:29:46.097511

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: agm005993744).

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 agm005993744
data_agm005993744
_cell_length_a     3.11434
_cell_length_b     10.51767
_cell_length_c     16.13289
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  98.51407
_cell_volume       522.61864
_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
  Cd1 Cd 0.38692 0.77384 0.75000 1.00000
  Cd2 Cd 0.61308 0.22616 0.25000 1.00000
  Cd3 Cd 0.51670 0.03340 0.40462 1.00000
  Cd4 Cd 0.48330 0.96660 0.59538 1.00000
  Cd5 Cd 0.48330 0.96660 0.90462 1.00000
  Cd6 Cd 0.51670 0.03340 0.09538 1.00000
  Cd7 Cd 0.38013 0.76025 0.34099 1.00000
  Cd8 Cd 0.61987 0.23975 0.65901 1.00000
  Cd9 Cd 0.24499 0.48998 0.41461 1.00000
  Cd10 Cd 0.75501 0.51002 0.58539 1.00000
  Cd11 Cd 0.75501 0.51002 0.91461 1.00000
  Cd12 Cd 0.24499 0.48998 0.08539 1.00000
  Cd13 Cd 0.38013 0.76025 0.15901 1.00000
  Cd14 Cd 0.61987 0.23975 0.84099 1.00000
  Ag1 Ag 0.98644 0.97287 0.25000 1.00000
  Ag2 Ag 0.01356 0.02713 0.75000 1.00000
  Hg1 Hg 0.11961 0.23922 0.49339 1.00000
  Hg2 Hg 0.88039 0.76078 0.50661 1.00000
  Hg3 Hg 0.24505 0.49011 0.75000 1.00000
  Hg4 Hg 0.75495 0.50989 0.25000 1.00000
  Hg5 Hg 0.11961 0.23922 0.00661 1.00000
  Hg6 Hg 0.88039 0.76078 0.99339 1.00000
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