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Dy6Tm8Cl

Alexandria ALEX

Alex-ID: agm072498058 · Space group: R-3 (#148)

Basic Information

Formula
Dy6Tm8Cl
Alex-ID
agm072498058
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
450.77
ų
Cell a
7.9750
Å
Cell b
7.9750
Å
Cell c
7.9750
Å
α angle
72.82
°
β angle
72.82
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Tm8Cl
Dy
6.00 · 40.0%
Tm
8.00 · 53.3%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-67.1035
eV
Raw total energy
-67.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6264
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Dy5Tm DyTm5 DyCl3

Computed at

2024-10-05 17:52:47.936203

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: agm072498058).

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 agm072498058
data_agm072498058
_cell_length_a     7.97503
_cell_length_b     7.97503
_cell_length_c     7.97503
_cell_angle_alpha  72.82030
_cell_angle_beta   72.82030
_cell_angle_gamma  72.82030
_cell_volume       450.77373
_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 0.17964 0.60482 0.46390 1.00000
  Dy2 Dy 0.46390 0.17964 0.60482 1.00000
  Dy3 Dy 0.60482 0.46390 0.17964 1.00000
  Dy4 Dy 0.82036 0.39518 0.53610 1.00000
  Dy5 Dy 0.53610 0.82036 0.39518 1.00000
  Dy6 Dy 0.39518 0.53610 0.82036 1.00000
  Tm1 Tm 0.25150 0.25150 0.25150 1.00000
  Tm2 Tm 0.74850 0.74850 0.74850 1.00000
  Tm3 Tm 0.88462 0.04053 0.33844 1.00000
  Tm4 Tm 0.33844 0.88462 0.04053 1.00000
  Tm5 Tm 0.04053 0.33844 0.88462 1.00000
  Tm6 Tm 0.11538 0.95947 0.66156 1.00000
  Tm7 Tm 0.66156 0.11538 0.95947 1.00000
  Tm8 Tm 0.95947 0.66156 0.11538 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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