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SrHoTlBr6

Alexandria ALEX

Alex-ID: agm065149296 · Space group: P312 (#149)

Basic Information

Formula
SrHoTlBr6
Alex-ID
agm065149296
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
359.98
ų
Cell a
7.6595
Å
Cell b
7.6595
Å
Cell c
7.0850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHoTlBr6
Sr
1.00 · 11.1%
Ho
1.00 · 11.1%
Tl
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.7434
eV/atom
Corrected total energy
-34.3621
eV
Raw total energy
-34.3621
eV

Electronic Structure

Indirect band gap
3.9768
eV
Direct band gap
4.0912
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_166_spg1

Decomposition

SrHoTlBr6

Computed at

2024-09-25 16:54:33.240862

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: agm065149296).

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 agm065149296
data_agm065149296
_cell_length_a     7.65950
_cell_length_b     7.65950
_cell_length_c     7.08503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.97566
_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 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.66667 0.33333 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.37807 0.35255 0.27031 1.00000
  Br2 Br 0.37807 0.02552 0.72969 1.00000
  Br3 Br 0.97448 0.35255 0.72969 1.00000
  Br4 Br 0.64745 0.62193 0.72969 1.00000
  Br5 Br 0.97448 0.62193 0.27031 1.00000
  Br6 Br 0.64745 0.02552 0.27031 1.00000
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