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Cu2TcI

Alexandria ALEX

Alex-ID: agm002059633 · Space group: Cm (#8)

Basic Information

Formula
Cu2TcI
Alex-ID
agm002059633
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.81
ų
Cell a
4.3154
Å
Cell b
4.3775
Å
Cell c
10.5967
Å
α angle
79.72
°
β angle
78.30
°
γ angle
60.46
°

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
0.3190
eV/atom
Formation energy
0.2532
eV/atom
Corrected total energy
-38.4464
eV
Raw total energy
-38.4464
eV

Electronic Structure

Indirect band gap
0.0040
eV
Direct band gap
0.0782
eV
DOS at Fermi level
1.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5853_spg8

Decomposition

Cu Tc Cu3I4

Computed at

2021-11-07 05:26:24

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: agm002059633).

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 agm002059633
data_agm002059633
_cell_length_a     4.31537
_cell_length_b     4.37752
_cell_length_c     10.59667
_cell_angle_alpha  79.72368
_cell_angle_beta   78.29690
_cell_angle_gamma  60.45985
_cell_volume       169.81275
_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 0.70732 0.44621 0.17248 1.00000
  I2 I 0.24040 0.04991 0.50040 1.00000
  Tc1 Tc 0.25118 0.77267 0.75749 1.00000
  Tc2 Tc 0.60390 0.14365 0.68093 1.00000
  Cu1 Cu 0.95348 0.17462 0.95176 1.00000
  Cu2 Cu 0.26106 0.51404 0.99719 1.00000
  Cu3 Cu 0.92205 0.46088 0.72761 1.00000
  Cu4 Cu 0.62790 0.86075 0.91641 1.00000
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