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NbCdTc2

Alexandria ALEX

Alex-ID: agm002867366 · Space group: I-42d (#122)

Basic Information

Formula
NbCdTc2
Alex-ID
agm002867366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.04
ų
Cell a
4.0070
Å
Cell b
4.0070
Å
Cell c
9.8842
Å
α angle
78.31
°
β angle
78.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCdTc2
Nb
2.00 · 25.0%
Tc
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9801
eV/atom
Formation energy
0.8087
eV/atom
Corrected total energy
-56.9807
eV
Raw total energy
-56.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Tc Cd NbTc

Computed at

2016-12-17 10:51:50

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: agm002867366).

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 agm002867366
data_agm002867366
_cell_length_a     4.00702
_cell_length_b     4.00702
_cell_length_c     9.88417
_cell_angle_alpha  78.30517
_cell_angle_beta   78.30517
_cell_angle_gamma  90.00000
_cell_volume       152.04185
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.54943 0.12500 0.25000 1.00000
  Tc2 Tc 0.20057 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.45057 0.75000 1.00000
  Tc4 Tc 0.87500 0.79943 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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