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TiCr2GaH6

Alexandria ALEX

Alex-ID: agm007684200 · Space group: C2/m (#12)

Basic Information

Formula
TiCr2GaH6
Alex-ID
agm007684200
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.53
ų
Cell a
4.2268
Å
Cell b
4.2268
Å
Cell c
5.6073
Å
α angle
64.32
°
β angle
115.68
°
γ angle
120.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCr2GaH6
Ti
1.00 · 10.0%
Cr
2.00 · 20.0%
Ga
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-49.1552
eV
Raw total energy
-49.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4494
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_229_spg12

Decomposition

TiCrH4 CrH GaH9 CrGa4

Computed at

2025-04-29 17:48:29

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: agm007684200).

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 agm007684200
data_agm007684200
_cell_length_a     4.22676
_cell_length_b     4.22676
_cell_length_c     5.60733
_cell_angle_alpha  64.31535
_cell_angle_beta   115.68465
_cell_angle_gamma  120.90491
_cell_volume       74.52745
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.20167 0.79833 0.58701 1.00000
  Cr2 Cr 0.79833 0.20167 0.41299 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00713 0.53855 0.85054 1.00000
  H2 H 0.46145 0.99287 0.85054 1.00000
  H3 H 0.55510 0.44490 0.15864 1.00000
  H4 H 0.99287 0.46145 0.14946 1.00000
  H5 H 0.53855 0.00713 0.14946 1.00000
  H6 H 0.44490 0.55510 0.84136 1.00000
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