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Dy6Cd2C

Alexandria ALEX

Alex-ID: agm005777433 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Cd2C
Alex-ID
agm005777433
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.05
ų
Cell a
6.9763
Å
Cell b
6.9665
Å
Cell c
9.7747
Å
α angle
90.00
°
β angle
89.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Cd2C
Dy
12.00 · 66.7%
Cd
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-82.0305
eV
Raw total energy
-82.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
8.3317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Dy6Cd2C

Computed at

2023-07-06 15:09:09.742649

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: agm005777433).

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 agm005777433
data_agm005777433
_cell_length_a     6.97628
_cell_length_b     6.96653
_cell_length_c     9.77469
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85410
_cell_angle_gamma  90.00000
_cell_volume       475.05334
_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 0.93094 0.00024 0.25578 1.00000
  Dy2 Dy 0.75604 0.75556 0.53544 1.00000
  Dy3 Dy 0.74287 0.74546 0.96455 1.00000
  Dy4 Dy 0.75713 0.24546 0.53545 1.00000
  Dy5 Dy 0.74396 0.25556 0.96456 1.00000
  Dy6 Dy 0.56906 0.50024 0.24422 1.00000
  Dy7 Dy 0.06906 0.99976 0.74422 1.00000
  Dy8 Dy 0.24396 0.24444 0.46456 1.00000
  Dy9 Dy 0.25713 0.25454 0.03545 1.00000
  Dy10 Dy 0.24287 0.75454 0.46455 1.00000
  Dy11 Dy 0.25604 0.74444 0.03544 1.00000
  Dy12 Dy 0.43094 0.49976 0.75578 1.00000
  Cd1 Cd 0.99560 0.50057 0.74838 1.00000
  Cd2 Cd 0.50440 0.00057 0.75162 1.00000
  Cd3 Cd 0.49560 0.99943 0.24838 1.00000
  Cd4 Cd 0.00440 0.49943 0.25162 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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