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Cr5(TcH)2

Alexandria ALEX

Alex-ID: agm007108375 · Space group: C2/m (#12)

Basic Information

Formula
Cr5(TcH)2
Alex-ID
agm007108375
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.83
ų
Cell a
4.8973
Å
Cell b
4.8973
Å
Cell c
6.8362
Å
α angle
83.75
°
β angle
96.25
°
γ angle
145.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(TcH)2
Cr
5.00 · 55.6%
Tc
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
0.0938
eV/atom
Corrected total energy
-74.4843
eV
Raw total energy
-74.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
8.3292
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C5_115_spg12

Decomposition

CrTcH2 Tc4H3 Cr

Computed at

2025-05-26 19:17:17

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: agm007108375).

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 agm007108375
data_agm007108375
_cell_length_a     4.89726
_cell_length_b     4.89726
_cell_length_c     6.83618
_cell_angle_alpha  83.75128
_cell_angle_beta   96.24872
_cell_angle_gamma  145.25585
_cell_volume       92.82929
_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 0.71526 0.28474 0.13466 1.00000
  Cr2 Cr 0.28474 0.71526 0.86534 1.00000
  Cr3 Cr 0.84236 0.15764 0.53979 1.00000
  Cr4 Cr 0.15764 0.84236 0.46021 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.56644 0.43356 0.71615 1.00000
  Tc2 Tc 0.43356 0.56644 0.28385 1.00000
  H1 H 0.87314 0.12686 0.79673 1.00000
  H2 H 0.12686 0.87314 0.20327 1.00000
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