Navigation

HEAS Data Platform · Materials Science Database

CrTc2

Alexandria ALEX

Alex-ID: agm005461527 · Space group: I4_1/amd (#141)

Basic Information

Formula
CrTc2
Alex-ID
agm005461527
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
85.66
ų
Cell a
10.9765
Å
Cell b
10.9765
Å
Cell c
10.9765
Å
α angle
165.26
°
β angle
165.26
°
γ angle
20.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTc2
Cr
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3375
eV/atom
Formation energy
0.3375
eV/atom
Corrected total energy
-58.6854
eV
Raw total energy
-58.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
8.4564
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Tc Cr

Computed at

2023-03-20 17:10:12.411022

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: agm005461527).

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 agm005461527
data_agm005461527
_cell_length_a     10.97646
_cell_length_b     10.97646
_cell_length_c     10.97646
_cell_angle_alpha  165.25512
_cell_angle_beta   165.25512
_cell_angle_gamma  20.91078
_cell_volume       85.65532
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.57379 0.57379 0.00000 1.00000
  Tc2 Tc 0.17621 0.67621 0.50000 1.00000
  Tc3 Tc 0.42621 0.42621 0.00000 1.00000
  Tc4 Tc 0.32379 0.82379 0.50000 1.00000
Get direct link