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SrTiCr2

Alexandria ALEX

Alex-ID: agm002898331 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrTiCr2
Alex-ID
agm002898331
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
208.55
ų
Cell a
4.9361
Å
Cell b
4.9361
Å
Cell c
9.2438
Å
α angle
74.51
°
β angle
74.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTiCr2
Sr
2.00 · 25.0%
Ti
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2589
eV/atom
Formation energy
1.1677
eV/atom
Corrected total energy
-48.3211
eV
Raw total energy
-48.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3802
Total magnetisation
9.1899
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Sr TiCr2

Computed at

2017-01-17 15:00:18

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: agm002898331).

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 agm002898331
data_agm002898331
_cell_length_a     4.93610
_cell_length_b     4.93610
_cell_length_c     9.24380
_cell_angle_alpha  74.51446
_cell_angle_beta   74.51446
_cell_angle_gamma  90.00000
_cell_volume       208.55312
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.37482 0.12500 0.25000 1.00000
  Cr2 Cr 0.37518 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.62518 0.75000 1.00000
  Cr4 Cr 0.87500 0.62482 0.75000 1.00000
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