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CrIn(TcH4)2

Alexandria ALEX

Alex-ID: agm007583239 · Space group: C2/m (#12)

Basic Information

Formula
CrIn(TcH4)2
Alex-ID
agm007583239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.24
ų
Cell a
5.3637
Å
Cell b
5.3637
Å
Cell c
7.7066
Å
α angle
61.11
°
β angle
61.11
°
γ angle
32.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIn(TcH4)2
Cr
1.00 · 8.3%
In
1.00 · 8.3%
Tc
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-58.6634
eV
Raw total energy
-58.6634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.9898
Total magnetisation
3.6812
μB

Additional Information

Prototype ID

ABC2D8_263_spg2

Decomposition

InH10 InH2 Tc4H3 CrTcH2

Computed at

2024-02-09 04:22:10

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: agm007583239).

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 agm007583239
data_agm007583239
_cell_length_a     5.36374
_cell_length_b     5.36374
_cell_length_c     7.70661
_cell_angle_alpha  61.10575
_cell_angle_beta   61.10575
_cell_angle_gamma  32.61021
_cell_volume       103.24095
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.76613 0.76613 0.31588 1.00000
  Tc2 Tc 0.23387 0.23387 0.68412 1.00000
  H1 H 0.03152 0.03152 0.83189 1.00000
  H2 H 0.33233 0.33233 0.39817 1.00000
  H3 H 0.96848 0.96848 0.16811 1.00000
  H4 H 0.66767 0.66767 0.60183 1.00000
  H5 H 0.69629 0.69629 0.16283 1.00000
  H6 H 0.30371 0.30371 0.83717 1.00000
  H7 H 0.28557 0.28557 0.16392 1.00000
  H8 H 0.71443 0.71443 0.83608 1.00000
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