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Dy4GeCSe2

Alexandria ALEX

Alex-ID: agm004810331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Dy4GeCSe2
Alex-ID
agm004810331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
181.30
ų
Cell a
3.9114
Å
Cell b
6.9449
Å
Cell c
7.0465
Å
α angle
108.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GeCSe2
Dy
4.00 · 50.0%
Ge
1.00 · 12.5%
C
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-1.2063
eV/atom
Corrected total energy
-48.8881
eV
Raw total energy
-48.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
1.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy2GeSe Dy2CSe

Computed at

2022-07-13 11:40:50.411407

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: agm004810331).

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 agm004810331
data_agm004810331
_cell_length_a     3.91145
_cell_length_b     6.94495
_cell_length_c     7.04647
_cell_angle_alpha  108.71411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.29610
_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 0.26500 0.22531 1.00000
  Dy2 Dy 0.50000 0.73500 0.77469 1.00000
  Dy3 Dy 0.00000 0.28137 0.78926 1.00000
  Dy4 Dy 0.00000 0.71863 0.21074 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
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