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Dy3YC2

Alexandria ALEX

Alex-ID: agm005691857 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy3YC2
Alex-ID
agm005691857
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
277.82
ų
Cell a
6.2681
Å
Cell b
7.1540
Å
Cell c
7.1540
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YC2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.2608
eV/atom
Corrected total energy
-80.5736
eV
Raw total energy
-80.5736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
9.2084
Total magnetisation
0.9251
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

DyYC Dy2C

Computed at

2023-08-07 08:27:12.933385

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: agm005691857).

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 agm005691857
data_agm005691857
_cell_length_a     6.26811
_cell_length_b     7.15398
_cell_length_c     7.15398
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00015
_cell_volume       277.81944
_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 0.78490 0.16678 0.83322 1.00000
  Dy2 Dy 0.78490 0.66644 0.83322 1.00000
  Dy3 Dy 0.78490 0.16678 0.33356 1.00000
  Dy4 Dy 0.21510 0.83322 0.66644 1.00000
  Dy5 Dy 0.21510 0.83322 0.16678 1.00000
  Dy6 Dy 0.21510 0.33356 0.16678 1.00000
  Y1 Y 0.21723 0.33333 0.66667 1.00000
  Y2 Y 0.78277 0.66667 0.33333 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
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