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SrTcIr

Alexandria ALEX

Alex-ID: agm003148641 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SrTcIr
Alex-ID
agm003148641
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.34
ų
Cell a
4.0904
Å
Cell b
6.4447
Å
Cell c
6.2124
Å
α angle
72.90
°
β angle
109.24
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTcIr
Sr
2.00 · 33.3%
Ir
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3512
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-41.1112
eV
Raw total energy
-41.1112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
6.5015
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

Sr4Ir Tc3Ir TcIr

Computed at

2023-03-26 22:04:22.452977

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: agm003148641).

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 agm003148641
data_agm003148641
_cell_length_a     4.09040
_cell_length_b     6.44471
_cell_length_c     6.21242
_cell_angle_alpha  72.90348
_cell_angle_beta   109.23973
_cell_angle_gamma  108.45379
_cell_volume       143.34374
_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 0.50375 0.06518 0.31521 1.00000
  Sr2 Sr 0.34810 0.48879 0.58040 1.00000
  Ir1 Ir 0.17499 0.89949 0.82292 1.00000
  Ir2 Ir 0.81161 0.12405 0.87150 1.00000
  Tc1 Tc 0.68239 0.67984 0.05922 1.00000
  Tc2 Tc 0.05530 0.47527 0.00812 1.00000
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