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Dy12Tm7Tl

Alexandria ALEX

Alex-ID: agm003703370 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy12Tm7Tl
Alex-ID
agm003703370
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
630.04
ų
Cell a
8.5779
Å
Cell b
8.5779
Å
Cell c
8.5779
Å
α angle
87.99
°
β angle
87.99
°
γ angle
87.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Tm7Tl
Dy
12.00 · 60.0%
Tm
7.00 · 35.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
0.1850
eV/atom
Corrected total energy
-85.2118
eV
Raw total energy
-85.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.1876
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Dy5Tm Dy9Tl4 DyTm5

Computed at

2022-04-13 16:54:24.771123

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: agm003703370).

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 agm003703370
data_agm003703370
_cell_length_a     8.57793
_cell_length_b     8.57793
_cell_length_c     8.57793
_cell_angle_alpha  87.99300
_cell_angle_beta   87.99300
_cell_angle_gamma  87.99300
_cell_volume       630.03617
_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 0.86418 0.25515 0.74182 1.00000
  Dy2 Dy 0.74485 0.25818 0.13582 1.00000
  Dy3 Dy 0.61645 0.14135 0.49883 1.00000
  Dy4 Dy 0.85865 0.50117 0.38355 1.00000
  Dy5 Dy 0.25818 0.13582 0.74485 1.00000
  Dy6 Dy 0.50117 0.38355 0.85865 1.00000
  Dy7 Dy 0.49883 0.61645 0.14135 1.00000
  Dy8 Dy 0.74182 0.86418 0.25515 1.00000
  Dy9 Dy 0.14135 0.49883 0.61645 1.00000
  Dy10 Dy 0.38355 0.85865 0.50117 1.00000
  Dy11 Dy 0.25515 0.74182 0.86418 1.00000
  Dy12 Dy 0.13582 0.74485 0.25818 1.00000
  Tm1 Tm 0.85234 0.61160 0.93513 1.00000
  Tm2 Tm 0.38840 0.06487 0.14766 1.00000
  Tm3 Tm 0.06487 0.14766 0.38840 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.93513 0.85234 0.61160 1.00000
  Tm6 Tm 0.61160 0.93513 0.85234 1.00000
  Tm7 Tm 0.14766 0.38840 0.06487 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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