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CsKZnTc

Alexandria ALEX

Alex-ID: agm002090331 · Space group: Pm (#6)

Basic Information

Formula
CsKZnTc
Alex-ID
agm002090331
Elements
4
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
142.78
ų
Cell a
3.6283
Å
Cell b
3.7258
Å
Cell c
10.5651
Å
α angle
90.35
°
β angle
91.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKZnTc
Cs
1.00 · 25.0%
K
1.00 · 25.0%
Zn
1.00 · 25.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.7571
eV/atom
Formation energy
0.7352
eV/atom
Corrected total energy
-10.6622
eV
Raw total energy
-10.6622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
3.9682
Total magnetisation
1.8199
μB

Additional Information

Prototype ID

ABCD_1208_spg6

Decomposition

Cs6K7 Cs Zn3Tc ZnTc2

Computed at

2021-11-10 19:45:41.640732

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: agm002090331).

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 agm002090331
data_agm002090331
_cell_length_a     3.62835
_cell_length_b     3.72582
_cell_length_c     10.56507
_cell_angle_alpha  90.34867
_cell_angle_beta   91.44923
_cell_angle_gamma  89.99810
_cell_volume       142.77630
_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 0.92904 0.00066 0.77339 1.00000
  K1 K 0.47675 0.51008 0.33415 1.00000
  Zn1 Zn 0.45998 0.00294 0.06858 1.00000
  Tc1 Tc 0.95914 0.50277 0.05391 1.00000
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