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Cu2TcI

Alexandria ALEX

Alex-ID: agm002059622 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Cu2TcI
Alex-ID
agm002059622
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
142.95
ų
Cell a
3.4028
Å
Cell b
3.4238
Å
Cell c
12.2697
Å
α angle
90.00
°
β angle
90.17
°
γ angle
90.00
°

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
0.7352
eV/atom
Formation energy
0.6694
eV/atom
Corrected total energy
-35.1166
eV
Raw total energy
-35.1166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0950
eV
DOS at Fermi level
2.4256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3535_spg38

Decomposition

Cu Tc Cu3I4

Computed at

2021-11-06 17:02:11

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: agm002059622).

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 agm002059622
data_agm002059622
_cell_length_a     3.40276
_cell_length_b     3.42381
_cell_length_c     12.26966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17277
_cell_angle_gamma  90.00000
_cell_volume       142.94577
_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 0.04464 0.00000 0.18316 1.00000
  I2 I 0.04464 0.50000 0.68316 1.00000
  Tc1 Tc 0.54352 0.00000 0.57220 1.00000
  Tc2 Tc 0.54352 0.50000 0.07220 1.00000
  Cu1 Cu 0.54006 0.00000 0.91324 1.00000
  Cu2 Cu 0.54006 0.50000 0.41324 1.00000
  Cu3 Cu 0.04008 0.00000 0.40627 1.00000
  Cu4 Cu 0.04008 0.50000 0.90627 1.00000
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