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Ti3CrCo2

Alexandria ALEX

Alex-ID: agm005772360 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3CrCo2
Alex-ID
agm005772360
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.12
ų
Cell a
3.0186
Å
Cell b
4.1926
Å
Cell c
12.5726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3CrCo2
Ti
6.00 · 50.0%
Cr
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-98.5573
eV
Raw total energy
-98.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
8.7622
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

Ti5Co3 Ti4CrCo3 TiCr2

Computed at

2023-08-25 07:07:16.229537

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: agm005772360).

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 agm005772360
data_agm005772360
_cell_length_a     3.01863
_cell_length_b     4.19256
_cell_length_c     12.57264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.11699
_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 0.50013 0.50000 0.66511 1.00000
  Ti2 Ti 0.49996 0.00000 0.50000 1.00000
  Ti3 Ti 0.50013 0.50000 0.33489 1.00000
  Ti4 Ti 0.49987 0.00000 0.16511 1.00000
  Ti5 Ti 0.50004 0.50000 0.00000 1.00000
  Ti6 Ti 0.49987 0.00000 0.83489 1.00000
  Cr1 Cr 0.99998 0.50000 0.50000 1.00000
  Cr2 Cr 0.00002 0.00000 0.00000 1.00000
  Co1 Co 0.99997 0.00000 0.66942 1.00000
  Co2 Co 0.99997 0.00000 0.33058 1.00000
  Co3 Co 0.00003 0.50000 0.16942 1.00000
  Co4 Co 0.00003 0.50000 0.83058 1.00000
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