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Ti5(CrH)2

Alexandria ALEX

Alex-ID: agm007193908 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(CrH)2
Alex-ID
agm007193908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.71
ų
Cell a
5.2696
Å
Cell b
5.2696
Å
Cell c
7.3090
Å
α angle
79.94
°
β angle
100.06
°
γ angle
145.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(CrH)2
Ti
5.00 · 55.6%
Cr
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-66.3597
eV
Raw total energy
-66.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
8.5470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_494_spg12

Decomposition

TiCr2 Ti TiH2

Computed at

2025-05-26 20:22:20

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: agm007193908).

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 agm007193908
data_agm007193908
_cell_length_a     5.26958
_cell_length_b     5.26958
_cell_length_c     7.30905
_cell_angle_alpha  79.93898
_cell_angle_beta   100.06102
_cell_angle_gamma  145.60825
_cell_volume       112.70912
_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 0.74438 0.25562 0.67463 1.00000
  Ti2 Ti 0.25562 0.74438 0.32537 1.00000
  Ti3 Ti 0.87573 0.12427 0.06341 1.00000
  Ti4 Ti 0.12427 0.87573 0.93659 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.55282 0.44718 0.21335 1.00000
  Cr2 Cr 0.44718 0.55282 0.78665 1.00000
  H1 H 0.81321 0.18679 0.45238 1.00000
  H2 H 0.18679 0.81321 0.54762 1.00000
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