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Dy4TeC2

Alexandria ALEX

Alex-ID: agm005915249 · Space group: Cmcm (#63)

Basic Information

Formula
Dy4TeC2
Alex-ID
agm005915249
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.30
ų
Cell a
3.8113
Å
Cell b
6.4825
Å
Cell c
12.7585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TeC2
C
4.00 · 28.6%
Te
2.00 · 14.3%
Dy
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.6010
eV/atom
Corrected total energy
-88.4221
eV
Raw total energy
-88.4221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.0978
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Dy6Te2C3 Dy2C

Computed at

2023-09-05 08:23:18

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: agm005915249).

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 agm005915249
data_agm005915249
_cell_length_a     3.81132
_cell_length_b     6.48250
_cell_length_c     12.75853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.09578
_cell_volume       301.29535
_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
  C1 C 0.13597 0.27195 0.44097 1.00000
  C2 C 0.86403 0.72805 0.94097 1.00000
  C3 C 0.13597 0.27195 0.05903 1.00000
  C4 C 0.86403 0.72805 0.55903 1.00000
  Te1 Te 0.60796 0.21592 0.75000 1.00000
  Te2 Te 0.39204 0.78408 0.25000 1.00000
  Dy1 Dy 0.75795 0.51590 0.10248 1.00000
  Dy2 Dy 0.75795 0.51590 0.39752 1.00000
  Dy3 Dy 0.24205 0.48410 0.89752 1.00000
  Dy4 Dy 0.24205 0.48410 0.60248 1.00000
  Dy5 Dy 0.91655 0.83310 0.75000 1.00000
  Dy6 Dy 0.08345 0.16690 0.25000 1.00000
  Dy7 Dy 0.50000 0.00000 0.00000 1.00000
  Dy8 Dy 0.50000 0.00000 0.50000 1.00000
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