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Co2(TcH2)3

Alexandria ALEX

Alex-ID: agm006363753 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2(TcH2)3
Alex-ID
agm006363753
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.24
ų
Cell a
10.0659
Å
Cell b
10.0659
Å
Cell c
10.0659
Å
α angle
163.60
°
β angle
163.60
°
γ angle
23.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2(TcH2)3
Co
2.00 · 18.2%
Tc
3.00 · 27.3%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-64.2175
eV
Raw total energy
-64.2175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
6.6726
Total magnetisation
2.7191
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

Tc4H3 H2 CoH

Computed at

2024-02-24 14:59:51

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: agm006363753).

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 agm006363753
data_agm006363753
_cell_length_a     10.06587
_cell_length_b     10.06587
_cell_length_c     10.06587
_cell_angle_alpha  163.60442
_cell_angle_beta   163.60442
_cell_angle_gamma  23.26737
_cell_volume       81.24226
_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
  Co1 Co 0.39496 0.39496 0.00000 1.00000
  Co2 Co 0.60504 0.60504 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.79609 0.79609 0.00000 1.00000
  Tc3 Tc 0.20391 0.20391 0.00000 1.00000
  H1 H 0.56158 0.06158 0.50000 1.00000
  H2 H 0.06158 0.56158 0.50000 1.00000
  H3 H 0.43842 0.93842 0.50000 1.00000
  H4 H 0.93842 0.43842 0.50000 1.00000
  H5 H 0.69212 0.69212 0.00000 1.00000
  H6 H 0.30788 0.30788 0.00000 1.00000
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