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Dy3Er4Tl

Alexandria ALEX

Alex-ID: agm005998835 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy3Er4Tl
Alex-ID
agm005998835
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.94
ų
Cell a
3.5476
Å
Cell b
3.5476
Å
Cell c
19.1436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er4Tl
Tl
1.00 · 12.5%
Er
4.00 · 50.0%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-35.0046
eV
Raw total energy
-35.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Dy5Er4 DyEr5 Dy3Er2Tl3

Computed at

2023-09-24 04:57:00.127414

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: agm005998835).

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 agm005998835
data_agm005998835
_cell_length_a     3.54764
_cell_length_b     3.54763
_cell_length_c     19.14358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.93560
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 1.00000 0.88890 1.00000
  Er2 Er 0.00000 0.00000 0.11110 1.00000
  Er3 Er 0.00000 0.00000 0.37032 1.00000
  Er4 Er 0.00000 1.00000 0.62968 1.00000
  Dy1 Dy 0.50000 0.50000 0.23990 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.76010 1.00000
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