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Cr2Tc

Alexandria ALEX

Alex-ID: agm015034865 · Space group: Amm2 (#38)

Basic Information

Formula
Cr2Tc
Alex-ID
agm015034865
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
166.10
ų
Cell a
8.0768
Å
Cell b
4.8397
Å
Cell c
4.9419
Å
α angle
59.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Tc
Cr
8.00 · 66.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
0.2979
eV/atom
Corrected total energy
-114.8762
eV
Raw total energy
-114.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.8659
Total magnetisation
7.3981
μB

Additional Information

Prototype ID

AB2_8449_spg38

Decomposition

Tc Cr

Computed at

2024-10-22 05:13:42.150052

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: agm015034865).

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 agm015034865
data_agm015034865
_cell_length_a     8.07681
_cell_length_b     4.83975
_cell_length_c     4.94191
_cell_angle_alpha  59.29698
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.09923
_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 0.69118 0.66737 0.66662 1.00000
  Cr2 Cr 0.81640 0.33047 0.33493 1.00000
  Cr3 Cr 0.18360 0.33047 0.33493 1.00000
  Cr4 Cr 0.30882 0.66737 0.66662 1.00000
  Cr5 Cr 0.50000 0.66263 0.16879 1.00000
  Cr6 Cr 0.00000 0.82063 0.35494 1.00000
  Cr7 Cr 0.00000 0.82054 0.82481 1.00000
  Cr8 Cr 0.00000 0.34720 0.82648 1.00000
  Tc1 Tc 0.76080 0.99149 0.00444 1.00000
  Tc2 Tc 0.23920 0.99149 0.00444 1.00000
  Tc3 Tc 0.50000 0.17823 0.65416 1.00000
  Tc4 Tc 0.50000 0.17792 0.16829 1.00000
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