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Cr2Tc

Alexandria ALEX

Alex-ID: agm005483046 · Space group: I4/mcm (#140)

Basic Information

Formula
Cr2Tc
Alex-ID
agm005483046
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
82.40
ų
Cell a
4.7615
Å
Cell b
4.7615
Å
Cell c
4.7615
Å
α angle
106.53
°
β angle
106.53
°
γ angle
115.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Tc
Cr
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5398
eV/atom
Formation energy
0.5398
eV/atom
Corrected total energy
-55.9865
eV
Raw total energy
-55.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5828
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Tc Cr

Computed at

2023-03-20 15:39:00.756881

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: agm005483046).

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 agm005483046
data_agm005483046
_cell_length_a     4.76151
_cell_length_b     4.76151
_cell_length_c     4.76151
_cell_angle_alpha  106.52712
_cell_angle_beta   106.52712
_cell_angle_gamma  115.53496
_cell_volume       82.39693
_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 0.14174 0.64174 0.78349 1.00000
  Cr2 Cr 0.85826 0.35826 0.21651 1.00000
  Cr3 Cr 0.64174 0.85826 0.50000 1.00000
  Cr4 Cr 0.35826 0.14174 0.50000 1.00000
  Tc1 Tc 0.25000 0.25000 0.00000 1.00000
  Tc2 Tc 0.75000 0.75000 0.00000 1.00000
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