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ZrTcI

Alexandria ALEX

Alex-ID: agm002034441 · Space group: Cm (#8)

Basic Information

Formula
ZrTcI
Alex-ID
agm002034441
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
348.10
ų
Cell a
9.6524
Å
Cell b
6.3461
Å
Cell c
5.7185
Å
α angle
90.00
°
β angle
96.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcI
I
4.00 · 33.3%
Tc
4.00 · 33.3%
Zr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5750
eV/atom
Formation energy
-0.0279
eV/atom
Corrected total energy
-82.1916
eV
Raw total energy
-82.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
6.1347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2798_spg8

Decomposition

ZrTc2 ZrI3 ZrTc

Computed at

2021-11-20 00:07:05

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: agm002034441).

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 agm002034441
data_agm002034441
_cell_length_a     9.65243
_cell_length_b     6.34612
_cell_length_c     5.71849
_cell_angle_alpha  90.00000
_cell_angle_beta   96.40622
_cell_angle_gamma  90.00000
_cell_volume       348.10195
_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 0.91710 0.00000 0.19013 1.00000
  I2 I 0.91710 0.50000 0.69013 1.00000
  I3 I 0.25029 0.00000 0.74588 1.00000
  I4 I 0.25029 0.50000 0.24588 1.00000
  Tc1 Tc 0.48256 0.00000 0.06897 1.00000
  Tc2 Tc 0.48256 0.50000 0.56897 1.00000
  Tc3 Tc 0.48531 0.00000 0.49030 1.00000
  Tc4 Tc 0.48531 0.50000 0.99030 1.00000
  Zr1 Zr 0.67621 0.74097 0.39015 1.00000
  Zr2 Zr 0.67621 0.25903 0.39015 1.00000
  Zr3 Zr 0.67621 0.24097 0.89015 1.00000
  Zr4 Zr 0.67621 0.75903 0.89015 1.00000
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