Navigation

HEAS Data Platform · Materials Science Database

SrZnTc

Alexandria ALEX

Alex-ID: agm002033263 · Space group: Pm (#6)

Basic Information

Formula
SrZnTc
Alex-ID
agm002033263
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.60
ų
Cell a
4.7314
Å
Cell b
4.7336
Å
Cell c
6.4746
Å
α angle
90.00
°
β angle
94.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnTc
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3222
eV/atom
Formation energy
0.1895
eV/atom
Corrected total energy
-25.5305
eV
Raw total energy
-25.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_45_spg11

Decomposition

SrZn Tc

Computed at

2021-11-19 14:55:46

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: agm002033263).

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 agm002033263
data_agm002033263
_cell_length_a     4.73136
_cell_length_b     4.73357
_cell_length_c     6.47460
_cell_angle_alpha  90.00000
_cell_angle_beta   94.30142
_cell_angle_gamma  90.00000
_cell_volume       144.59796
_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 0.52161 0.00000 0.55387 1.00000
  Sr2 Sr 0.00045 0.50000 0.28390 1.00000
  Zn1 Zn 0.91972 0.50000 0.79811 1.00000
  Zn2 Zn 0.42957 0.50000 0.94930 1.00000
  Tc1 Tc 0.65276 0.00000 0.02500 1.00000
  Tc2 Tc 0.13387 0.00000 0.93919 1.00000
Get direct link