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Cr2Tc2H5

Alexandria ALEX

Alex-ID: agm007136987 · Space group: Imma (#74)

Basic Information

Formula
Cr2Tc2H5
Alex-ID
agm007136987
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
136.13
ų
Cell a
8.3653
Å
Cell b
8.3653
Å
Cell c
8.3653
Å
α angle
151.73
°
β angle
150.52
°
γ angle
41.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Tc2H5
Cr
4.00 · 22.2%
Tc
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2416
eV/atom
Formation energy
0.1228
eV/atom
Corrected total energy
-110.1440
eV
Raw total energy
-110.1440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.3395
Total magnetisation
3.3955
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

CrTcH2 H2

Computed at

2024-01-27 16:47:06.571433

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: agm007136987).

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 agm007136987
data_agm007136987
_cell_length_a     8.36534
_cell_length_b     8.36534
_cell_length_c     8.36534
_cell_angle_alpha  151.73045
_cell_angle_beta   150.52272
_cell_angle_gamma  41.29861
_cell_volume       136.13213
_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
  Cr1 Cr 0.15750 0.12634 0.03116 1.00000
  Cr2 Cr 0.84250 0.87366 0.96884 1.00000
  Cr3 Cr 0.59518 0.62634 0.96884 1.00000
  Cr4 Cr 0.40482 0.37366 0.03116 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.32019 0.75000 0.57019 1.00000
  Tc4 Tc 0.67981 0.25000 0.42981 1.00000
  H1 H 0.18338 0.68338 0.00000 1.00000
  H2 H 0.81662 0.81662 0.50000 1.00000
  H3 H 0.18338 0.18338 0.50000 1.00000
  H4 H 0.81662 0.31662 0.00000 1.00000
  H5 H 0.18542 0.62916 0.55626 1.00000
  H6 H 0.81458 0.37084 0.44374 1.00000
  H7 H 0.57290 0.12916 0.44374 1.00000
  H8 H 0.42710 0.87084 0.55626 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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