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SrTl2B

Alexandria ALEX

Alex-ID: agm002024969 · Space group: Cm (#8)

Basic Information

Formula
SrTl2B
Alex-ID
agm002024969
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
436.28
ų
Cell a
7.4734
Å
Cell b
5.6967
Å
Cell c
11.1120
Å
α angle
90.00
°
β angle
112.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2B
Sr
4.00 · 25.0%
Tl
8.00 · 50.0%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4762
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-50.2479
eV
Raw total energy
-50.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.4064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3589_spg8

Decomposition

SrTl5 SrTl2 SrB6

Computed at

2021-09-28 19:13:09

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: agm002024969).

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 agm002024969
data_agm002024969
_cell_length_a     7.47342
_cell_length_b     5.69670
_cell_length_c     11.11198
_cell_angle_alpha  90.00000
_cell_angle_beta   112.74918
_cell_angle_gamma  90.00000
_cell_volume       436.27661
_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 0.17732 0.00000 0.91388 1.00000
  Sr2 Sr 0.17732 0.50000 0.41388 1.00000
  Sr3 Sr 0.86111 0.00000 0.50745 1.00000
  Sr4 Sr 0.86111 0.50000 0.00745 1.00000
  Tl1 Tl 0.15057 0.00000 0.22715 1.00000
  Tl2 Tl 0.15057 0.50000 0.72715 1.00000
  Tl3 Tl 0.43912 0.00000 0.52549 1.00000
  Tl4 Tl 0.43912 0.50000 0.02549 1.00000
  Tl5 Tl 0.67877 0.00000 0.16073 1.00000
  Tl6 Tl 0.67877 0.50000 0.66073 1.00000
  Tl7 Tl 0.61757 0.00000 0.83332 1.00000
  Tl8 Tl 0.61757 0.50000 0.33332 1.00000
  B1 B 0.24174 0.63710 0.17103 1.00000
  B2 B 0.24174 0.36290 0.17103 1.00000
  B3 B 0.24174 0.13710 0.67103 1.00000
  B4 B 0.24174 0.86290 0.67103 1.00000
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