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CrTcNi

Alexandria ALEX

Alex-ID: agm002058733 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CrTcNi
Alex-ID
agm002058733
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
74.53
ų
Cell a
2.5237
Å
Cell b
3.9179
Å
Cell c
7.6050
Å
α angle
90.00
°
β angle
97.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTcNi
Ni
2.00 · 33.3%
Tc
2.00 · 33.3%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-51.1159
eV
Raw total energy
-51.1159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
5.7530
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Tc3Ni Cr CrNi2

Computed at

2021-11-05 09:16:21

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: agm002058733).

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 agm002058733
data_agm002058733
_cell_length_a     2.52374
_cell_length_b     3.91792
_cell_length_c     7.60495
_cell_angle_alpha  90.00000
_cell_angle_beta   97.62608
_cell_angle_gamma  90.00000
_cell_volume       74.53131
_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
  Ni1 Ni 0.46553 0.50000 0.89355 1.00000
  Ni2 Ni 0.34338 0.50000 0.55598 1.00000
  Tc1 Tc 0.90862 0.00000 0.72730 1.00000
  Tc2 Tc 0.76960 0.00000 0.37889 1.00000
  Cr1 Cr 0.97479 0.00000 0.05810 1.00000
  Cr2 Cr 0.34511 0.50000 0.21096 1.00000
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