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CrTc4

Alexandria ALEX

Alex-ID: agm005408201 · Space group: I4/mmm (#139)

Basic Information

Formula
CrTc4
Alex-ID
agm005408201
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.80
ų
Cell a
5.9409
Å
Cell b
5.9409
Å
Cell c
5.9409
Å
α angle
139.45
°
β angle
139.45
°
γ angle
58.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTc4
Cr
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.6633
eV/atom
Formation energy
0.6633
eV/atom
Corrected total energy
-47.7706
eV
Raw total energy
-47.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.2633
Total magnetisation
3.8654
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Tc Cr

Computed at

2023-03-17 13:06:07.404291

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: agm005408201).

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 agm005408201
data_agm005408201
_cell_length_a     5.94089
_cell_length_b     5.94089
_cell_length_c     5.94089
_cell_angle_alpha  139.44752
_cell_angle_beta   139.44752
_cell_angle_gamma  58.69313
_cell_volume       87.79939
_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
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Tc3 Tc 0.61561 0.61561 0.00000 1.00000
  Tc4 Tc 0.38439 0.38439 0.00000 1.00000
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