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Ti7Cr

Alexandria ALEX

Alex-ID: agm069728757 · Space group: Cmmm (#65)

Basic Information

Formula
Ti7Cr
Alex-ID
agm069728757
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.85
ų
Cell a
5.6204
Å
Cell b
5.6204
Å
Cell c
4.3193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Cr
Ti
7.00 · 87.5%
Cr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
0.0827
eV/atom
Corrected total energy
-64.2266
eV
Raw total energy
-64.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9073
Total magnetisation
0.7367
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

TiCr2 Ti

Computed at

2024-10-22 22:23:01.030740

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: agm069728757).

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 agm069728757
data_agm069728757
_cell_length_a     5.62043
_cell_length_b     5.62043
_cell_length_c     4.31932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.46736
_cell_volume       130.84737
_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
  Ti1 Ti 0.28202 0.71798 0.00000 1.00000
  Ti2 Ti 0.71798 0.28202 0.00000 1.00000
  Ti3 Ti 0.20683 0.20683 0.00000 1.00000
  Ti4 Ti 0.79317 0.79317 0.00000 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.00000 0.50000 0.50000 1.00000
  Ti7 Ti 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
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