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NbCrTc

Alexandria ALEX

Alex-ID: agm002058596 · Space group: C2/m (#12)

Basic Information

Formula
NbCrTc
Alex-ID
agm002058596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.83
ų
Cell a
5.3585
Å
Cell b
4.3560
Å
Cell c
9.3235
Å
α angle
90.00
°
β angle
124.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCrTc
Cr
4.00 · 33.3%
Nb
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-120.5128
eV
Raw total energy
-120.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.0020
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC_2427_spg74

Decomposition

Cr NbTc

Computed at

2021-11-05 02:45:33

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: agm002058596).

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 agm002058596
data_agm002058596
_cell_length_a     5.35854
_cell_length_b     4.35600
_cell_length_c     9.32348
_cell_angle_alpha  90.00000
_cell_angle_beta   124.73965
_cell_angle_gamma  90.00000
_cell_volume       178.83477
_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 0.74396 0.00000 0.00186 1.00000
  Cr2 Cr 0.25604 0.00000 0.99814 1.00000
  Cr3 Cr 0.74396 0.50000 0.50186 1.00000
  Cr4 Cr 0.25604 0.50000 0.49814 1.00000
  Nb1 Nb 0.25189 0.00000 0.66805 1.00000
  Nb2 Nb 0.74811 0.00000 0.33195 1.00000
  Nb3 Nb 0.25189 0.50000 0.16805 1.00000
  Nb4 Nb 0.74811 0.50000 0.83195 1.00000
  Tc1 Tc 0.75208 0.00000 0.66592 1.00000
  Tc2 Tc 0.24792 0.00000 0.33408 1.00000
  Tc3 Tc 0.75208 0.50000 0.16592 1.00000
  Tc4 Tc 0.24792 0.50000 0.83408 1.00000
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