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Cu2TcI

Alexandria ALEX

Alex-ID: agm002059639 · Space group: Cm (#8)

Basic Information

Formula
Cu2TcI
Alex-ID
agm002059639
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.37
ų
Cell a
3.7259
Å
Cell b
4.7291
Å
Cell c
10.8181
Å
α angle
80.51
°
β angle
90.16
°
γ angle
66.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2TcI
I
2.00 · 25.0%
Tc
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3625
eV/atom
Formation energy
0.2967
eV/atom
Corrected total energy
-38.0982
eV
Raw total energy
-38.0982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1207
eV
DOS at Fermi level
4.7629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6622_spg8

Decomposition

Cu Tc Cu3I4

Computed at

2021-11-06 22:58:11

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: agm002059639).

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 agm002059639
data_agm002059639
_cell_length_a     3.72592
_cell_length_b     4.72912
_cell_length_c     10.81811
_cell_angle_alpha  80.51450
_cell_angle_beta   90.16380
_cell_angle_gamma  66.83386
_cell_volume       172.37024
_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 0.21165 0.26231 0.18178 1.00000
  I2 I 0.57060 0.55072 0.50489 1.00000
  Tc1 Tc 0.74729 0.19567 0.85893 1.00000
  Tc2 Tc 0.14493 0.39779 0.72883 1.00000
  Cu1 Cu 0.06490 0.56171 0.95181 1.00000
  Cu2 Cu 0.44750 0.79332 0.80363 1.00000
  Cu3 Cu 0.84174 0.00089 0.64560 1.00000
  Cu4 Cu 0.40410 0.88495 0.02881 1.00000
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