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Sr(Ca2Tl)4

Alexandria ALEX

Alex-ID: agm097908166 · Space group: Pm (#6)

Basic Information

Formula
Sr(Ca2Tl)4
Alex-ID
agm097908166
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
463.73
ų
Cell a
3.8955
Å
Cell b
11.4999
Å
Cell c
11.4193
Å
α angle
65.03
°
β angle
90.15
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ca2Tl)4
Sr
1.00 · 7.7%
Ca
8.00 · 61.5%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-30.2071
eV
Raw total energy
-30.2071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
11.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_353_spg12

Decomposition

SrCaTl Ca2Tl Ca8Tl3

Computed at

2025-06-02 17:52:15

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: agm097908166).

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 agm097908166
data_agm097908166
_cell_length_a     3.89551
_cell_length_b     11.49991
_cell_length_c     11.41925
_cell_angle_alpha  65.02763
_cell_angle_beta   90.15357
_cell_angle_gamma  89.98221
_cell_volume       463.73304
_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 0.54028 0.17630 0.99060 1.00000
  Ca1 Ca 0.03706 0.18949 0.29828 1.00000
  Ca2 Ca 0.03627 0.82526 0.15370 1.00000
  Ca3 Ca 0.53884 0.53651 0.72698 1.00000
  Ca4 Ca 0.53966 0.03119 0.61561 1.00000
  Ca5 Ca 0.53631 0.86100 0.41162 1.00000
  Ca6 Ca 0.53542 0.49040 0.28200 1.00000
  Ca7 Ca 0.03846 0.30428 0.61361 1.00000
  Ca8 Ca 0.54034 0.72796 0.91973 1.00000
  Tl1 Tl 0.04261 0.01020 0.85474 1.00000
  Tl2 Tl 0.04087 0.45109 0.01793 1.00000
  Tl3 Tl 0.03497 0.60721 0.45277 1.00000
  Tl4 Tl 0.03892 0.78911 0.66244 1.00000
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