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Sr2Ho2Tl3

Alexandria ALEX

Alex-ID: agm012149095 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ho2Tl3
Alex-ID
agm012149095
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.07
ų
Cell a
3.9429
Å
Cell b
3.9429
Å
Cell c
14.6154
Å
α angle
82.27
°
β angle
97.73
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ho2Tl3
Sr
2.00 · 28.6%
Ho
2.00 · 28.6%
Tl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.3201
eV/atom
Corrected total energy
-21.8755
eV
Raw total energy
-21.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
5.9455
Total magnetisation
1.2234
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Sr2Tl Ho5Tl3 SrTl

Computed at

2025-05-29 13:39:06

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: agm012149095).

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 agm012149095
data_agm012149095
_cell_length_a     3.94288
_cell_length_b     3.94288
_cell_length_c     14.61540
_cell_angle_alpha  82.27387
_cell_angle_beta   97.72613
_cell_angle_gamma  89.94480
_cell_volume       223.06700
_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
  Sr1 Sr 0.57651 0.42349 0.15199 1.00000
  Sr2 Sr 0.42349 0.57651 0.84801 1.00000
  Ho1 Ho 0.71234 0.28766 0.42436 1.00000
  Ho2 Ho 0.28766 0.71234 0.57564 1.00000
  Tl1 Tl 0.84469 0.15531 0.68944 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.15531 0.84469 0.31056 1.00000
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