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Cu2TcI

Alexandria ALEX

Alex-ID: agm002059637 · Space group: P1 (#1)

Basic Information

Formula
Cu2TcI
Alex-ID
agm002059637
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.89
ų
Cell a
3.7498
Å
Cell b
4.7330
Å
Cell c
10.6151
Å
α angle
90.29
°
β angle
92.04
°
γ angle
113.30
°

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
0.3645
eV/atom
Formation energy
0.2987
eV/atom
Corrected total energy
-38.0824
eV
Raw total energy
-38.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
3.9876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6620_spg1

Decomposition

Cu Tc Cu3I4

Computed at

2021-11-06 22:53:03

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: agm002059637).

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 agm002059637
data_agm002059637
_cell_length_a     3.74980
_cell_length_b     4.73301
_cell_length_c     10.61508
_cell_angle_alpha  90.29422
_cell_angle_beta   92.04166
_cell_angle_gamma  113.29777
_cell_volume       172.88581
_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 0.31608 0.77656 0.17590 1.00000
  I2 I 0.97955 0.23366 0.50882 1.00000
  Tc1 Tc 0.76855 0.72151 0.94786 1.00000
  Tc2 Tc 0.17678 0.56610 0.81831 1.00000
  Cu1 Cu 0.47304 0.14518 0.88172 1.00000
  Cu2 Cu 0.87570 0.98112 0.73546 1.00000
  Cu3 Cu 0.28389 0.82481 0.59894 1.00000
  Cu4 Cu 0.06053 0.28662 0.03726 1.00000
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