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Sr8MnTl4

Alexandria ALEX

Alex-ID: agm098017396 · Space group: Cm (#8)

Basic Information

Formula
Sr8MnTl4
Alex-ID
agm098017396
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
513.66
ų
Cell a
4.6190
Å
Cell b
11.6914
Å
Cell c
10.6965
Å
α angle
62.78
°
β angle
90.00
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8MnTl4
Sr
8.00 · 61.5%
Mn
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-33.6271
eV
Raw total energy
-33.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3564
Total magnetisation
3.2425
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Sr2Tl Mn

Computed at

2025-06-16 21:09:46

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: agm098017396).

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 agm098017396
data_agm098017396
_cell_length_a     4.61895
_cell_length_b     11.69136
_cell_length_c     10.69649
_cell_angle_alpha  62.78170
_cell_angle_beta   89.99652
_cell_angle_gamma  89.73823
_cell_volume       513.66266
_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 0.22077 0.18499 0.12505 1.00000
  Sr2 Sr 0.25133 0.60431 0.19793 1.00000
  Sr3 Sr 0.22027 0.66053 0.66963 1.00000
  Sr4 Sr 0.22084 0.18498 0.68995 1.00000
  Sr5 Sr 0.72649 0.86285 0.31981 1.00000
  Sr6 Sr 0.72764 0.26156 0.36921 1.00000
  Sr7 Sr 0.71224 0.36988 0.81510 1.00000
  Sr8 Sr 0.72659 0.86279 0.81734 1.00000
  Mn1 Mn 0.72251 0.06342 0.96818 1.00000
  Tl1 Tl 0.22389 0.92901 0.03545 1.00000
  Tl2 Tl 0.75965 0.50981 0.01509 1.00000
  Tl3 Tl 0.75990 0.50980 0.47525 1.00000
  Tl4 Tl 0.22787 0.99606 0.50201 1.00000
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