Navigation

HEAS Data Platform · Materials Science Database

Dy6Ge3Se14

Alexandria ALEX

Alex-ID: agm005284089 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Dy6Ge3Se14
Alex-ID
agm005284089
Elements
3
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
570.32
ų
Cell a
10.2754
Å
Cell b
10.2754
Å
Cell c
6.2372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ge3Se14
Dy
6.00 · 26.1%
Ge
3.00 · 13.0%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.2834
eV/atom
Corrected total energy
-119.8602
eV
Raw total energy
-119.8602
eV

Electronic Structure

Indirect band gap
0.9793
eV
Direct band gap
1.2064
eV
DOS at Fermi level
-0.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

GeSe GeSe2 Dy2Se3

Computed at

2023-05-09 08:00:15.895829

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: agm005284089).

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 agm005284089
data_agm005284089
_cell_length_a     10.27536
_cell_length_b     10.27536
_cell_length_c     6.23723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       570.31653
_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 0.80795 0.69289 0.74397 1.00000
  Dy2 Dy 0.88494 0.19205 0.74397 1.00000
  Dy3 Dy 0.30711 0.11506 0.74397 1.00000
  Dy4 Dy 0.52368 0.97225 0.23527 1.00000
  Dy5 Dy 0.44857 0.47632 0.23527 1.00000
  Dy6 Dy 0.02775 0.55143 0.23527 1.00000
  Ge1 Ge 0.00000 0.00000 0.16612 1.00000
  Ge2 Ge 0.33333 0.66667 0.65720 1.00000
  Ge3 Ge 0.66667 0.33333 0.53782 1.00000
  Se1 Se 0.00000 0.00000 0.54789 1.00000
  Se2 Se 0.33333 0.66667 0.03984 1.00000
  Se3 Se 0.09352 0.85174 0.99933 1.00000
  Se4 Se 0.75821 0.90648 0.99933 1.00000
  Se5 Se 0.14826 0.24179 0.99933 1.00000
  Se6 Se 0.23967 0.81488 0.49204 1.00000
  Se7 Se 0.57521 0.76033 0.49204 1.00000
  Se8 Se 0.18512 0.42479 0.49204 1.00000
  Se9 Se 0.77349 0.59159 0.30329 1.00000
  Se10 Se 0.81811 0.22651 0.30329 1.00000
  Se11 Se 0.40841 0.18189 0.30329 1.00000
  Se12 Se 0.56070 0.07103 0.79782 1.00000
  Se13 Se 0.51033 0.43930 0.79782 1.00000
  Se14 Se 0.92897 0.48967 0.79782 1.00000
Get direct link