Navigation

HEAS Data Platform · Materials Science Database

Sr3Ho2Tl3

Alexandria ALEX

Alex-ID: agm009137474 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sr3Ho2Tl3
Alex-ID
agm009137474
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
553.90
ų
Cell a
9.7920
Å
Cell b
9.7920
Å
Cell c
6.6705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ho2Tl3
Sr
6.00 · 37.5%
Ho
4.00 · 25.0%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2929
eV/atom
Corrected total energy
-47.3347
eV
Raw total energy
-47.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.4609
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Sr2Tl Ho5Tl3 SrTl

Computed at

2024-05-15 17:27:37.958990

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: agm009137474).

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 agm009137474
data_agm009137474
_cell_length_a     9.79200
_cell_length_b     9.79200
_cell_length_c     6.67049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       553.89946
_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 0.25472 0.25472 0.25000 1.00000
  Sr2 Sr 0.74528 0.00000 0.25000 1.00000
  Sr3 Sr 0.00000 0.74528 0.25000 1.00000
  Sr4 Sr 0.74528 0.74528 0.75000 1.00000
  Sr5 Sr 0.25472 0.00000 0.75000 1.00000
  Sr6 Sr 0.00000 0.25472 0.75000 1.00000
  Ho1 Ho 0.33333 0.66667 0.00000 1.00000
  Ho2 Ho 0.66667 0.33333 0.50000 1.00000
  Ho3 Ho 0.66667 0.33333 0.00000 1.00000
  Ho4 Ho 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.59216 0.59216 0.25000 1.00000
  Tl2 Tl 0.40784 0.00000 0.25000 1.00000
  Tl3 Tl 0.00000 0.40784 0.25000 1.00000
  Tl4 Tl 0.40784 0.40784 0.75000 1.00000
  Tl5 Tl 0.59216 0.00000 0.75000 1.00000
  Tl6 Tl 0.00000 0.59216 0.75000 1.00000
Get direct link