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AlCd2AgSe4

Alexandria ALEX

Alex-ID: agm010740769 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
AlCd2AgSe4
Alex-ID
agm010740769
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
440.12
ų
Cell a
7.0043
Å
Cell b
7.3161
Å
Cell c
8.5886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCd2AgSe4
Al
2.00 · 12.5%
Cd
4.00 · 25.0%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6196
eV/atom
Corrected total energy
-54.7269
eV
Raw total energy
-54.7269
eV

Electronic Structure

Indirect band gap
0.8436
eV
Direct band gap
0.8436
eV
DOS at Fermi level
-0.0375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

AlCd2AgSe4

Computed at

2024-04-06 15:34:40

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: agm010740769).

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 agm010740769
data_agm010740769
_cell_length_a     7.00426
_cell_length_b     7.31613
_cell_length_c     8.58861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.11584
_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 0.49976 0.17696 0.50000 1.00000
  Al2 Al 0.99976 0.82304 0.00000 1.00000
  Cd1 Cd 0.00497 0.32688 0.24692 1.00000
  Cd2 Cd 0.50497 0.67312 0.74692 1.00000
  Cd3 Cd 0.50497 0.67312 0.25308 1.00000
  Cd4 Cd 0.00497 0.32688 0.75308 1.00000
  Ag1 Ag 0.00146 0.84670 0.50000 1.00000
  Ag2 Ag 0.50146 0.15330 0.00000 1.00000
  Se1 Se 0.84526 0.17966 0.50000 1.00000
  Se2 Se 0.34526 0.82034 0.00000 1.00000
  Se3 Se 0.38346 0.86483 0.50000 1.00000
  Se4 Se 0.88346 0.13517 0.00000 1.00000
  Se5 Se 0.38806 0.32300 0.73587 1.00000
  Se6 Se 0.38806 0.32300 0.26413 1.00000
  Se7 Se 0.88806 0.67700 0.76413 1.00000
  Se8 Se 0.88806 0.67700 0.23587 1.00000
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