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Dy6Tl2C

Alexandria ALEX

Alex-ID: agm005779462 · Space group: Fm-3m (#225)

Basic Information

Formula
Dy6Tl2C
Alex-ID
agm005779462
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
471.34
ų
Cell a
6.9332
Å
Cell b
6.9335
Å
Cell c
9.8049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Tl2C
Dy
12.00 · 66.7%
Tl
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-89.3423
eV
Raw total energy
-89.3423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
13.4547
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Dy9Tl4 Dy9Tl3C2 Dy

Computed at

2023-07-06 14:38:00.230302

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: agm005779462).

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 agm005779462
data_agm005779462
_cell_length_a     6.93318
_cell_length_b     6.93354
_cell_length_c     9.80492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00315
_cell_angle_gamma  90.00000
_cell_volume       471.33717
_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 0.99942 0.00020 0.25493 1.00000
  Dy2 Dy 0.75480 0.75479 0.50024 1.00000
  Dy3 Dy 0.74523 0.74508 0.99970 1.00000
  Dy4 Dy 0.75477 0.24508 0.50030 1.00000
  Dy5 Dy 0.74520 0.25479 0.99976 1.00000
  Dy6 Dy 0.50058 0.50020 0.24507 1.00000
  Dy7 Dy 0.00058 0.99980 0.74507 1.00000
  Dy8 Dy 0.24520 0.24521 0.49976 1.00000
  Dy9 Dy 0.25477 0.25492 0.00030 1.00000
  Dy10 Dy 0.24523 0.75492 0.49970 1.00000
  Dy11 Dy 0.25480 0.74521 0.00024 1.00000
  Dy12 Dy 0.49942 0.49980 0.75493 1.00000
  Tl1 Tl 0.99996 0.49975 0.74998 1.00000
  Tl2 Tl 0.50004 0.99975 0.75002 1.00000
  Tl3 Tl 0.49996 0.00025 0.24998 1.00000
  Tl4 Tl 0.00004 0.50025 0.25002 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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