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Dy4Tl2Ag

Alexandria ALEX

Alex-ID: agm003448232 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy4Tl2Ag
Alex-ID
agm003448232
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
402.48
ų
Cell a
7.0322
Å
Cell b
6.7084
Å
Cell c
9.4132
Å
α angle
90.00
°
β angle
114.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tl2Ag
Dy
8.00 · 57.1%
Tl
4.00 · 28.6%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.1463
eV/atom
Corrected total energy
-54.0456
eV
Raw total energy
-54.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Dy5Tl3 Dy5Tl4 DyAg

Computed at

2022-02-15 22:59:13.675767

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: agm003448232).

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 agm003448232
data_agm003448232
_cell_length_a     7.03217
_cell_length_b     6.70840
_cell_length_c     9.41316
_cell_angle_alpha  90.00000
_cell_angle_beta   114.99166
_cell_angle_gamma  90.00000
_cell_volume       402.48371
_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 0.55096 0.49134 0.22684 1.00000
  Dy2 Dy 0.02643 0.75000 0.85009 1.00000
  Dy3 Dy 0.97357 0.25000 0.14991 1.00000
  Dy4 Dy 0.55096 0.00866 0.22684 1.00000
  Dy5 Dy 0.96535 0.25000 0.55160 1.00000
  Dy6 Dy 0.44904 0.99134 0.77316 1.00000
  Dy7 Dy 0.44904 0.50866 0.77316 1.00000
  Dy8 Dy 0.03465 0.75000 0.44840 1.00000
  Tl1 Tl 0.76967 0.75000 0.06269 1.00000
  Tl2 Tl 0.23033 0.25000 0.93731 1.00000
  Tl3 Tl 0.39409 0.25000 0.46496 1.00000
  Tl4 Tl 0.60591 0.75000 0.53504 1.00000
  Ag1 Ag 0.21056 0.75000 0.21552 1.00000
  Ag2 Ag 0.78944 0.25000 0.78448 1.00000
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