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Dy3AgSe2

Alexandria ALEX

Alex-ID: agm038959570 · Space group: Immm (#71)

Basic Information

Formula
Dy3AgSe2
Alex-ID
agm038959570
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
149.02
ų
Cell a
7.2999
Å
Cell b
7.2999
Å
Cell c
7.2999
Å
α angle
148.24
°
β angle
132.82
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3AgSe2
Dy
3.00 · 50.0%
Ag
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.2142
eV/atom
Corrected total energy
-30.9291
eV
Raw total energy
-30.9291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.9111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

DyAg DySe

Computed at

2025-04-14 07:53:05

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: agm038959570).

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 agm038959570
data_agm038959570
_cell_length_a     7.29990
_cell_length_b     7.29990
_cell_length_c     7.29990
_cell_angle_alpha  148.24276
_cell_angle_beta   132.81506
_cell_angle_gamma  57.99995
_cell_volume       149.02371
_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 0.82602 0.32602 0.50000 1.00000
  Dy2 Dy 0.17398 0.67398 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33566 0.33566 0.00000 1.00000
  Se2 Se 0.66434 0.66434 0.00000 1.00000
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