Navigation

HEAS Data Platform · Materials Science Database

Sr3Tc

Alexandria ALEX

Alex-ID: agm002243750 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr3Tc
Alex-ID
agm002243750
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.08
ų
Cell a
3.8283
Å
Cell b
9.3649
Å
Cell c
12.0875
Å
α angle
135.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tc
Sr
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5870
eV/atom
Formation energy
0.5870
eV/atom
Corrected total energy
-26.1734
eV
Raw total energy
-26.1734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.7776
Total magnetisation
2.5411
μB

Additional Information

Prototype ID

AB3_57_spg11

Decomposition

Tc Sr

Computed at

2018-07-05 21:04:52

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: agm002243750).

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 agm002243750
data_agm002243750
_cell_length_a     3.82832
_cell_length_b     9.36493
_cell_length_c     12.08750
_cell_angle_alpha  135.06627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.07715
_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 0.75000 0.84471 0.31086 1.00000
  Sr2 Sr 0.75000 0.30706 0.09813 1.00000
  Sr3 Sr 0.75000 0.73654 0.63796 1.00000
  Sr4 Sr 0.25000 0.15529 0.68914 1.00000
  Sr5 Sr 0.25000 0.69294 0.90187 1.00000
  Sr6 Sr 0.25000 0.26346 0.36204 1.00000
  Tc1 Tc 0.25000 0.64285 0.38577 1.00000
  Tc2 Tc 0.75000 0.35715 0.61423 1.00000
Get direct link