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ZrTcI

Alexandria ALEX

Alex-ID: agm002034437 · Space group: P1 (#1)

Basic Information

Formula
ZrTcI
Alex-ID
agm002034437
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.32
ų
Cell a
3.7054
Å
Cell b
5.3139
Å
Cell c
8.9204
Å
α angle
83.88
°
β angle
78.84
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcI
I
2.00 · 33.3%
Tc
2.00 · 33.3%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5988
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-40.9526
eV
Raw total energy
-40.9526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1014
eV
DOS at Fermi level
4.2392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7261_spg1

Decomposition

ZrTc2 ZrI3 ZrTc

Computed at

2021-11-20 00:31:29

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: agm002034437).

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 agm002034437
data_agm002034437
_cell_length_a     3.70542
_cell_length_b     5.31389
_cell_length_c     8.92035
_cell_angle_alpha  83.87860
_cell_angle_beta   78.83944
_cell_angle_gamma  89.63187
_cell_volume       171.32104
_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
  I1 I 0.70480 0.52413 0.05761 1.00000
  I2 I 0.35732 0.08830 0.72839 1.00000
  Tc1 Tc 0.44472 0.73135 0.51719 1.00000
  Tc2 Tc 0.93606 0.41910 0.55601 1.00000
  Zr1 Zr 0.11780 0.75593 0.28286 1.00000
  Zr2 Zr 0.55228 0.23339 0.37030 1.00000
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