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Zr2NbTc4

Alexandria ALEX

Alex-ID: agm006062001 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2NbTc4
Alex-ID
agm006062001
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.21
ų
Cell a
5.5169
Å
Cell b
5.5169
Å
Cell c
5.5169
Å
α angle
108.14
°
β angle
110.14
°
γ angle
110.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbTc4
Zr
2.00 · 28.6%
Nb
1.00 · 14.3%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6395
eV/atom
Formation energy
0.2940
eV/atom
Corrected total energy
-66.5719
eV
Raw total energy
-66.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5820
Total magnetisation
0.0462
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

ZrNbTc2 ZrTc2

Computed at

2023-10-16 13:37:16

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: agm006062001).

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 agm006062001
data_agm006062001
_cell_length_a     5.51694
_cell_length_b     5.51694
_cell_length_c     5.51694
_cell_angle_alpha  108.14124
_cell_angle_beta   110.14028
_cell_angle_gamma  110.14028
_cell_volume       129.21084
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  Tc4 Tc 0.00000 0.50000 0.00000 1.00000
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