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CuTc2H

Alexandria ALEX

Alex-ID: agm002835501 · Space group: I-42d (#122)

Basic Information

Formula
CuTc2H
Alex-ID
agm002835501
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
90.94
ų
Cell a
5.7941
Å
Cell b
5.7941
Å
Cell c
4.9116
Å
α angle
53.85
°
β angle
53.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTc2H
H
2.00 · 25.0%
Tc
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4728
eV/atom
Formation energy
0.3801
eV/atom
Corrected total energy
-53.2225
eV
Raw total energy
-53.2225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1783
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Tc2H Cu

Computed at

2023-03-25 23:14:39.930296

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: agm002835501).

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 agm002835501
data_agm002835501
_cell_length_a     5.79413
_cell_length_b     5.79413
_cell_length_c     4.91156
_cell_angle_alpha  53.85387
_cell_angle_beta   53.85387
_cell_angle_gamma  90.00000
_cell_volume       90.93848
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.52454 0.12500 0.25000 1.00000
  Tc2 Tc 0.22546 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.47546 0.75000 1.00000
  Tc4 Tc 0.87500 0.77454 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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