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Dy8TaC4

Alexandria ALEX

Alex-ID: agm097873432 · Space group: P1 (#1)

Basic Information

Formula
Dy8TaC4
Alex-ID
agm097873432
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.16
ų
Cell a
3.4796
Å
Cell b
9.5402
Å
Cell c
9.7844
Å
α angle
59.96
°
β angle
83.67
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8TaC4
Dy
8.00 · 61.5%
Ta
1.00 · 7.7%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-86.6152
eV
Raw total energy
-86.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.2399
Total magnetisation
0.0121
μB

Additional Information

Prototype ID

AB4C8_1572_spg8

Decomposition

Dy2Ta2C3 Dy Dy2C

Computed at

2025-06-20 20:31:07

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: agm097873432).

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 agm097873432
data_agm097873432
_cell_length_a     3.47960
_cell_length_b     9.54016
_cell_length_c     9.78441
_cell_angle_alpha  59.95872
_cell_angle_beta   83.66851
_cell_angle_gamma  89.09967
_cell_volume       279.16103
_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 0.73614 0.21391 0.30987 1.00000
  Dy2 Dy 0.76988 0.60201 0.00009 1.00000
  Dy3 Dy 0.77564 0.60471 0.61520 1.00000
  Dy4 Dy 0.75278 0.22201 0.68325 1.00000
  Dy5 Dy 0.48016 0.90782 0.27572 1.00000
  Dy6 Dy 0.25231 0.51757 0.33884 1.00000
  Dy7 Dy 0.18035 0.28456 0.95507 1.00000
  Dy8 Dy 0.32835 0.90711 0.63659 1.00000
  Ta1 Ta 0.15558 0.93427 0.98331 1.00000
  C1 C 0.64842 0.06631 0.97527 1.00000
  C2 C 0.25304 0.39840 0.14629 1.00000
  C3 C 0.26181 0.42658 0.62468 1.00000
  C4 C 0.90555 0.91474 0.45580 1.00000
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