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SmDy2ErTl4

Alexandria ALEX

Alex-ID: agm033737007 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmDy2ErTl4
Alex-ID
agm033737007
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.48
ų
Cell a
5.4104
Å
Cell b
5.4104
Å
Cell c
7.5320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2ErTl4
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-30.6889
eV
Raw total energy
-30.6889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.1182
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

SmDyTl2 Dy2ErTl3 DyEr2Tl3

Computed at

2025-02-13 09:06:10

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: agm033737007).

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 agm033737007
data_agm033737007
_cell_length_a     5.41038
_cell_length_b     5.41038
_cell_length_c     7.53200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.47856
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.75217 1.00000
  Tl2 Tl 0.00000 0.50000 0.24783 1.00000
  Tl3 Tl 0.50000 0.00000 0.75217 1.00000
  Tl4 Tl 0.50000 0.00000 0.24783 1.00000
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