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Al2Cd3Ag2HgSe8

Alexandria ALEX

Alex-ID: agm010741362 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Al2Cd3Ag2HgSe8
Alex-ID
agm010741362
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
441.77
ų
Cell a
7.0173
Å
Cell b
7.3285
Å
Cell c
8.5904
Å
α angle
89.93
°
β angle
89.96
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cd3Ag2HgSe8
Al
2.00 · 12.5%
Cd
3.00 · 18.8%
Ag
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.5620
eV/atom
Corrected total energy
-53.2426
eV
Raw total energy
-53.2426
eV

Electronic Structure

Indirect band gap
0.6187
eV
Direct band gap
0.6187
eV
DOS at Fermi level
-0.1358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

AlCd2AgSe4 AlAgSe2 HgSe

Computed at

2024-05-06 14:49:56.761598

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: agm010741362).

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 agm010741362
data_agm010741362
_cell_length_a     7.01731
_cell_length_b     7.32851
_cell_length_c     8.59042
_cell_angle_alpha  89.93233
_cell_angle_beta   89.95744
_cell_angle_gamma  90.02343
_cell_volume       441.77386
_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
  Al1 Al 0.49998 0.67648 0.49996 1.00000
  Al2 Al 0.99961 0.32302 0.00064 1.00000
  Cd1 Cd 0.99454 0.82759 0.75256 1.00000
  Cd2 Cd 0.49465 0.17337 0.25377 1.00000
  Cd3 Cd 0.49517 0.17295 0.74710 1.00000
  Ag1 Ag 0.99842 0.34712 0.50281 1.00000
  Ag2 Ag 0.49929 0.65160 0.99774 1.00000
  Hg1 Hg 0.99230 0.82800 0.24534 1.00000
  Se1 Se 0.15486 0.67830 0.50109 1.00000
  Se2 Se 0.65483 0.31940 0.00018 1.00000
  Se3 Se 0.61675 0.36496 0.50027 1.00000
  Se4 Se 0.11814 0.63400 0.99785 1.00000
  Se5 Se 0.60709 0.82242 0.26231 1.00000
  Se6 Se 0.61233 0.82345 0.73488 1.00000
  Se7 Se 0.11191 0.18073 0.23805 1.00000
  Se8 Se 0.11253 0.17661 0.76544 1.00000
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