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CsSrTa

Alexandria ALEX

Alex-ID: agm003147708 · Space group: C2/m (#12)

Basic Information

Formula
CsSrTa
Alex-ID
agm003147708
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.46
ų
Cell a
18.5620
Å
Cell b
3.7401
Å
Cell c
3.7411
Å
α angle
90.00
°
β angle
84.96
°
γ angle
95.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrTa
Cs
2.00 · 33.3%
Sr
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5195
eV/atom
Formation energy
0.5195
eV/atom
Corrected total energy
-25.6801
eV
Raw total energy
-25.6801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.3568
Total magnetisation
0.5651
μB

Additional Information

Prototype ID

ABC_914_spg65

Decomposition

Cs Sr Ta

Computed at

2015-07-14 09:00:24

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: agm003147708).

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 agm003147708
data_agm003147708
_cell_length_a     18.56203
_cell_length_b     3.74010
_cell_length_c     3.74108
_cell_angle_alpha  90.00070
_cell_angle_beta   84.95568
_cell_angle_gamma  95.62618
_cell_volume       257.45783
_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
  Cs1 Cs 0.50495 0.34947 0.25519 1.00000
  Cs2 Cs 0.26514 0.23194 0.42689 1.00000
  Sr1 Sr 0.03849 0.62041 0.02392 1.00000
  Sr2 Sr 0.73168 0.96958 0.65854 1.00000
  Ta1 Ta 0.91181 0.05822 0.57942 1.00000
  Ta2 Ta 0.85839 0.53206 0.10284 1.00000
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