Navigation

HEAS Data Platform · Materials Science Database

CrTc3

Alexandria ALEX

Alex-ID: agm010181663 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrTc3
Alex-ID
agm010181663
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.48
ų
Cell a
5.4380
Å
Cell b
5.4380
Å
Cell c
8.7263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTc3
Cr
4.00 · 25.0%
Tc
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-161.0939
eV
Raw total energy
-161.0939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
20.5098
Total magnetisation
1.0896
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Tc Cr

Computed at

2024-10-22 06:53:32.673935

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: agm010181663).

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 agm010181663
data_agm010181663
_cell_length_a     5.43800
_cell_length_b     5.43800
_cell_length_c     8.72634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.48163
_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 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.33333 0.66667 0.25000 1.00000
  Cr4 Cr 0.66667 0.33333 0.75000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.16363 0.32725 0.75000 1.00000
  Tc4 Tc 0.16363 0.83637 0.75000 1.00000
  Tc5 Tc 0.32725 0.16363 0.25000 1.00000
  Tc6 Tc 0.50000 0.00000 0.00000 1.00000
  Tc7 Tc 0.50000 0.00000 0.50000 1.00000
  Tc8 Tc 0.50000 0.50000 0.00000 1.00000
  Tc9 Tc 0.50000 0.50000 0.50000 1.00000
  Tc10 Tc 0.67275 0.83637 0.75000 1.00000
  Tc11 Tc 0.83637 0.16363 0.25000 1.00000
  Tc12 Tc 0.83637 0.67275 0.25000 1.00000
Get direct link