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Dy6AgSe4

Alexandria ALEX

Alex-ID: agm030299948 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy6AgSe4
Alex-ID
agm030299948
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
560.12
ų
Cell a
6.9361
Å
Cell b
6.9361
Å
Cell c
20.8160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6AgSe4
Dy
12.00 · 54.5%
Ag
2.00 · 9.1%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3299
eV/atom
Corrected total energy
-118.1309
eV
Raw total energy
-118.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.6260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_303_spg63

Decomposition

Dy6AgSe4

Computed at

2025-03-09 06:43:57

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: agm030299948).

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 agm030299948
data_agm030299948
_cell_length_a     6.93610
_cell_length_b     6.93610
_cell_length_c     20.81596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.99201
_cell_volume       560.11733
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.94685 0.05315 0.33486 1.00000
  Dy4 Dy 0.05315 0.94685 0.66514 1.00000
  Dy5 Dy 0.05315 0.94685 0.83486 1.00000
  Dy6 Dy 0.94685 0.05315 0.16514 1.00000
  Dy7 Dy 0.22711 0.77289 0.41001 1.00000
  Dy8 Dy 0.77289 0.22711 0.58999 1.00000
  Dy9 Dy 0.77289 0.22711 0.91001 1.00000
  Dy10 Dy 0.22711 0.77289 0.08999 1.00000
  Dy11 Dy 0.67062 0.32938 0.25000 1.00000
  Dy12 Dy 0.32938 0.67062 0.75000 1.00000
  Ag1 Ag 0.33663 0.66337 0.25000 1.00000
  Ag2 Ag 0.66337 0.33663 0.75000 1.00000
  Se1 Se 0.14042 0.85958 0.53833 1.00000
  Se2 Se 0.58614 0.41386 0.12442 1.00000
  Se3 Se 0.85958 0.14042 0.46167 1.00000
  Se4 Se 0.41386 0.58614 0.87558 1.00000
  Se5 Se 0.14042 0.85958 0.96167 1.00000
  Se6 Se 0.85958 0.14042 0.03833 1.00000
  Se7 Se 0.41386 0.58614 0.62442 1.00000
  Se8 Se 0.58614 0.41386 0.37558 1.00000
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