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DyTlCoF6

Alexandria ALEX

Alex-ID: agm005072288 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyTlCoF6
Alex-ID
agm005072288
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
288.78
ų
Cell a
7.6157
Å
Cell b
7.3059
Å
Cell c
7.4015
Å
α angle
119.57
°
β angle
120.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlCoF6
Dy
2.00 · 11.1%
Tl
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-3.1876
eV/atom
Corrected total energy
-102.6113
eV
Raw total energy
-98.8633
eV

Electronic Structure

Indirect band gap
3.1008
eV
Direct band gap
3.1008
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABCD6_294_spg74

Decomposition

Tl2Co3F8 Dy3TlF10

Computed at

2022-08-06 17:21:33.188064

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: agm005072288).

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 agm005072288
data_agm005072288
_cell_length_a     7.61566
_cell_length_b     7.30589
_cell_length_c     7.40150
_cell_angle_alpha  119.57358
_cell_angle_beta   120.96184
_cell_angle_gamma  90.00000
_cell_volume       288.78081
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.84330 0.59330 0.68659 1.00000
  Tl2 Tl 0.15670 0.40670 0.31341 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.59724 0.84724 0.19448 1.00000
  F2 F 0.85965 0.10965 0.71931 1.00000
  F3 F 0.83042 0.14614 0.26620 1.00000
  F4 F 0.43578 0.62005 0.26620 1.00000
  F5 F 0.43578 0.14614 0.26620 1.00000
  F6 F 0.83042 0.62005 0.26620 1.00000
  F7 F 0.40276 0.15276 0.80552 1.00000
  F8 F 0.14035 0.89035 0.28069 1.00000
  F9 F 0.16958 0.85386 0.73380 1.00000
  F10 F 0.56422 0.37995 0.73380 1.00000
  F11 F 0.56422 0.85386 0.73380 1.00000
  F12 F 0.16958 0.37995 0.73380 1.00000
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