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Dy2Y(ErTl)2

Alexandria ALEX

Alex-ID: agm024387919 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(ErTl)2
Alex-ID
agm024387919
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.70
ų
Cell a
6.8448
Å
Cell b
6.8448
Å
Cell c
8.5415
Å
α angle
80.08
°
β angle
99.92
°
γ angle
148.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(ErTl)2
Dy
2.00 · 28.6%
Y
1.00 · 14.3%
Er
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-30.9846
eV
Raw total energy
-30.9846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0696
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Dy5Er4 Dy9Tl4 Dy3Er2Tl3 Y3Er2Tl3

Computed at

2025-06-29 21:32:25

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: agm024387919).

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 agm024387919
data_agm024387919
_cell_length_a     6.84484
_cell_length_b     6.84484
_cell_length_c     8.54145
_cell_angle_alpha  80.08112
_cell_angle_beta   99.91888
_cell_angle_gamma  148.67484
_cell_volume       204.69660
_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 0.26072 0.73928 0.33755 1.00000
  Dy2 Dy 0.73928 0.26072 0.66245 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.86400 0.13600 0.06078 1.00000
  Er2 Er 0.13600 0.86400 0.93922 1.00000
  Tl1 Tl 0.44126 0.55874 0.77504 1.00000
  Tl2 Tl 0.55874 0.44126 0.22496 1.00000
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