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Sm2DyHoTl4

Alexandria ALEX

Alex-ID: agm032306268 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2DyHoTl4
Alex-ID
agm032306268
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.80
ų
Cell a
5.4295
Å
Cell b
5.4295
Å
Cell c
7.5918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHoTl4
Sm
2.00 · 25.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3579
eV/atom
Corrected total energy
-30.9574
eV
Raw total energy
-30.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
6.1295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_926_spg8

Decomposition

SmHoTl2 SmDyTl2

Computed at

2025-03-13 00:44:15

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: agm032306268).

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 agm032306268
data_agm032306268
_cell_length_a     5.42952
_cell_length_b     5.42952
_cell_length_c     7.59183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.80492
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.74210 1.00000
  Tl2 Tl 0.00000 0.50000 0.25790 1.00000
  Tl3 Tl 0.50000 0.00000 0.74210 1.00000
  Tl4 Tl 0.50000 0.00000 0.25790 1.00000
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