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ZrTcI

Alexandria ALEX

Alex-ID: agm002034438 · Space group: Cm (#8)

Basic Information

Formula
ZrTcI
Alex-ID
agm002034438
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.03
ų
Cell a
3.5114
Å
Cell b
5.3936
Å
Cell c
9.5232
Å
α angle
73.83
°
β angle
89.85
°
γ angle
71.01
°

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
0.6243
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-40.7999
eV
Raw total energy
-40.7999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1891
eV
DOS at Fermi level
2.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1863_spg1

Decomposition

ZrTc2 ZrI3 ZrTc

Computed at

2021-11-19 23:23:25

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: agm002034438).

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 agm002034438
data_agm002034438
_cell_length_a     3.51144
_cell_length_b     5.39363
_cell_length_c     9.52324
_cell_angle_alpha  73.82827
_cell_angle_beta   89.85399
_cell_angle_gamma  71.00926
_cell_volume       163.02677
_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 0.17583 0.39558 0.91183 1.00000
  I2 I 0.99988 0.75779 0.24234 1.00000
  Tc1 Tc 0.21630 0.31965 0.50507 1.00000
  Tc2 Tc 0.86958 0.01380 0.45070 1.00000
  Zr1 Zr 0.82956 0.09000 0.74816 1.00000
  Zr2 Zr 0.53167 0.68755 0.62955 1.00000
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