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Dy3ThC2

Alexandria ALEX

Alex-ID: agm005692291 · Space group: R-3m (#166)

Basic Information

Formula
Dy3ThC2
Alex-ID
agm005692291
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.67
ų
Cell a
7.2223
Å
Cell b
7.2223
Å
Cell c
7.4827
Å
α angle
61.14
°
β angle
61.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ThC2
Dy
6.00 · 50.0%
Th
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-82.4484
eV
Raw total energy
-82.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0463
Total magnetisation
2.1145
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Dy(ThC)2 DyTh4 Dy2C

Computed at

2023-08-07 08:08:34.989620

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: agm005692291).

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 agm005692291
data_agm005692291
_cell_length_a     7.22225
_cell_length_b     7.22225
_cell_length_c     7.48273
_cell_angle_alpha  61.14499
_cell_angle_beta   61.14499
_cell_angle_gamma  60.00000
_cell_volume       280.66838
_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 0.23861 0.74262 0.78017 1.00000
  Dy2 Dy 0.74262 0.23861 0.78017 1.00000
  Dy3 Dy 0.23861 0.23861 0.78017 1.00000
  Dy4 Dy 0.25738 0.76139 0.21983 1.00000
  Dy5 Dy 0.76139 0.25738 0.21983 1.00000
  Dy6 Dy 0.76139 0.76139 0.21983 1.00000
  Th1 Th 0.25835 0.25835 0.22495 1.00000
  Th2 Th 0.74165 0.74165 0.77505 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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