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ZrTcI

Alexandria ALEX

Alex-ID: agm002034446 · Space group: P1 (#1)

Basic Information

Formula
ZrTcI
Alex-ID
agm002034446
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.95
ų
Cell a
3.7193
Å
Cell b
5.7360
Å
Cell c
7.8150
Å
α angle
98.87
°
β angle
96.74
°
γ angle
107.25
°

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
0.6556
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-40.6121
eV
Raw total energy
-40.6121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1207
eV
DOS at Fermi level
4.1078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1623_spg8

Decomposition

ZrTc2 ZrI3 ZrTc

Computed at

2021-11-19 23:35:05

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: agm002034446).

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 agm002034446
data_agm002034446
_cell_length_a     3.71926
_cell_length_b     5.73604
_cell_length_c     7.81502
_cell_angle_alpha  98.87387
_cell_angle_beta   96.73755
_cell_angle_gamma  107.24738
_cell_volume       154.95462
_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 0.74119 0.42921 0.88896 1.00000
  I2 I 0.13920 0.04905 0.16923 1.00000
  Tc1 Tc 0.81865 0.65029 0.59532 1.00000
  Tc2 Tc 0.35465 0.82475 0.45453 1.00000
  Zr1 Zr 0.09357 0.20006 0.55616 1.00000
  Zr2 Zr 0.48150 0.88554 0.82345 1.00000
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