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Ca2DyUS6

Alexandria ALEX

Alex-ID: agm004960092 · Space group: R3 (#146)

Basic Information

Formula
Ca2DyUS6
Alex-ID
agm004960092
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
258.70
ų
Cell a
6.9731
Å
Cell b
6.9732
Å
Cell c
7.3454
Å
α angle
61.66
°
β angle
61.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyUS6
Ca
2.00 · 20.0%
Dy
1.00 · 10.0%
U
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-2.1838
eV/atom
Corrected total energy
-66.4985
eV
Raw total energy
-62.5178
eV

Electronic Structure

Indirect band gap
0.5208
eV
Direct band gap
0.5335
eV
DOS at Fermi level
0.1205
Total magnetisation
1.0030
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

US2 US3 Dy2S3 CaS

Computed at

2022-08-02 21:11:36.911741

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: agm004960092).

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 agm004960092
data_agm004960092
_cell_length_a     6.97308
_cell_length_b     6.97319
_cell_length_c     7.34538
_cell_angle_alpha  61.66003
_cell_angle_beta   61.65921
_cell_angle_gamma  59.99598
_cell_volume       258.69729
_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
  Ca1 Ca 0.52526 0.52523 0.42428 1.00000
  Ca2 Ca 0.02049 0.02050 0.93858 1.00000
  Dy1 Dy 0.81757 0.81760 0.54722 1.00000
  U1 U 0.32206 0.32204 0.03382 1.00000
  S1 S 0.58920 0.19677 0.25914 1.00000
  S2 S 0.19674 0.95488 0.25910 1.00000
  S3 S 0.95491 0.58925 0.25912 1.00000
  S4 S 0.43697 0.69216 0.76463 1.00000
  S5 S 0.69221 0.10617 0.76466 1.00000
  S6 S 0.10618 0.43700 0.76466 1.00000
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