Navigation

HEAS Data Platform · Materials Science Database

TiCr3Tc5

Alexandria ALEX

Alex-ID: agm072768635 · Space group: Fmm2 (#42)

Basic Information

Formula
TiCr3Tc5
Alex-ID
agm072768635
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
125.47
ų
Cell a
7.6318
Å
Cell b
6.7756
Å
Cell c
4.8238
Å
α angle
80.37
°
β angle
61.08
°
γ angle
38.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCr3Tc5
Ti
1.00 · 11.1%
Cr
3.00 · 33.3%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.0375
eV/atom
Corrected total energy
-88.9323
eV
Raw total energy
-88.9323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3728
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_1081_spg1

Decomposition

Ti3Tc5 Tc Cr

Computed at

2024-09-24 22:56:11.124869

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: agm072768635).

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 agm072768635
data_agm072768635
_cell_length_a     7.63179
_cell_length_b     6.77558
_cell_length_c     4.82380
_cell_angle_alpha  80.37165
_cell_angle_beta   61.08090
_cell_angle_gamma  38.54746
_cell_volume       125.47130
_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 0.69493 0.69493 0.30507 1.00000
  Cr1 Cr 0.31532 0.31532 0.18468 1.00000
  Cr2 Cr 0.81532 0.81532 0.68468 1.00000
  Cr3 Cr 0.31465 0.31465 0.68535 1.00000
  Tc1 Tc 0.92400 0.92400 0.07600 1.00000
  Tc2 Tc 0.64639 0.33492 0.66508 1.00000
  Tc3 Tc 0.98378 0.29199 0.70801 1.00000
  Tc4 Tc 0.33492 0.64639 0.35361 1.00000
  Tc5 Tc 0.29199 0.98378 0.01622 1.00000
Get direct link