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SrZnTc

Alexandria ALEX

Alex-ID: agm002033262 · Space group: Cm (#8)

Basic Information

Formula
SrZnTc
Alex-ID
agm002033262
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
286.96
ų
Cell a
6.2289
Å
Cell b
4.2457
Å
Cell c
11.8223
Å
α angle
90.00
°
β angle
113.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnTc
Sr
4.00 · 33.3%
Zn
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
0.1409
eV/atom
Corrected total energy
-51.6447
eV
Raw total energy
-51.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
7.8099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5188_spg12

Decomposition

SrZn Tc

Computed at

2021-11-19 15:59:41

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: agm002033262).

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 agm002033262
data_agm002033262
_cell_length_a     6.22893
_cell_length_b     4.24568
_cell_length_c     11.82234
_cell_angle_alpha  90.00000
_cell_angle_beta   113.39201
_cell_angle_gamma  90.00000
_cell_volume       286.95679
_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 0.16299 0.00000 0.50331 1.00000
  Sr2 Sr 0.16299 0.50000 0.00331 1.00000
  Sr3 Sr 0.57573 0.00000 0.27968 1.00000
  Sr4 Sr 0.57573 0.50000 0.77968 1.00000
  Zn1 Zn 0.57050 0.00000 0.98345 1.00000
  Zn2 Zn 0.57050 0.50000 0.48345 1.00000
  Zn3 Zn 0.73459 0.00000 0.60270 1.00000
  Zn4 Zn 0.73459 0.50000 0.10270 1.00000
  Tc1 Tc 0.00344 0.00000 0.18367 1.00000
  Tc2 Tc 0.00344 0.50000 0.68367 1.00000
  Tc3 Tc 0.13828 0.00000 0.78931 1.00000
  Tc4 Tc 0.13828 0.50000 0.28931 1.00000
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