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Dy3ErTl2

Alexandria ALEX

Alex-ID: agm049091990 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy3ErTl2
Alex-ID
agm049091990
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
344.03
ų
Cell a
5.0793
Å
Cell b
6.8124
Å
Cell c
9.9424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErTl2
Dy
6.00 · 50.0%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-49.4108
eV
Raw total energy
-49.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
12.2721
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_996_spg26

Decomposition

Dy9Tl4 Dy5Er4 Dy3Er2Tl3

Computed at

2024-11-09 17:38:50.168636

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: agm049091990).

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 agm049091990
data_agm049091990
_cell_length_a     5.07934
_cell_length_b     6.81237
_cell_length_c     9.94239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.03052
_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 0.00000 0.96111 0.95754 1.00000
  Dy2 Dy 0.00000 0.46111 0.04246 1.00000
  Dy3 Dy 0.50000 0.05352 0.54299 1.00000
  Dy4 Dy 0.00000 0.33562 0.68682 1.00000
  Dy5 Dy 0.50000 0.55352 0.45701 1.00000
  Dy6 Dy 0.00000 0.83562 0.31318 1.00000
  Er1 Er 0.50000 0.17866 0.18811 1.00000
  Er2 Er 0.50000 0.67866 0.81189 1.00000
  Tl1 Tl 0.00000 0.29924 0.36474 1.00000
  Tl2 Tl 0.50000 0.21745 0.86833 1.00000
  Tl3 Tl 0.00000 0.79924 0.63526 1.00000
  Tl4 Tl 0.50000 0.71745 0.13167 1.00000
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