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Ti4CrH10

Alexandria ALEX

Alex-ID: agm005994276 · Space group: I4/m (#87)

Basic Information

Formula
Ti4CrH10
Alex-ID
agm005994276
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
103.54
ų
Cell a
4.3142
Å
Cell b
5.3529
Å
Cell c
5.3529
Å
α angle
80.65
°
β angle
66.24
°
γ angle
66.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4CrH10
Ti
4.00 · 26.7%
Cr
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.4764
eV/atom
Corrected total energy
-80.7460
eV
Raw total energy
-80.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5298
Total magnetisation
2.3334
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

TiCrH4 TiH2

Computed at

2023-07-10 05:25:00.674359

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: agm005994276).

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 agm005994276
data_agm005994276
_cell_length_a     4.31423
_cell_length_b     5.35292
_cell_length_c     5.35292
_cell_angle_alpha  80.65420
_cell_angle_beta   66.23542
_cell_angle_gamma  66.23542
_cell_volume       103.54422
_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 0.39790 0.80380 0.40041 1.00000
  Ti2 Ti 0.79831 0.59959 0.80380 1.00000
  Ti3 Ti 0.20169 0.40041 0.19620 1.00000
  Ti4 Ti 0.60210 0.19620 0.59959 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.50000 0.50000 1.00000
  H2 H 0.65960 0.29134 0.90134 1.00000
  H3 H 0.04906 0.09866 0.29134 1.00000
  H4 H 0.43905 0.90134 0.70866 1.00000
  H5 H 0.85229 0.70866 0.09866 1.00000
  H6 H 0.34040 0.70866 0.09866 1.00000
  H7 H 0.75000 0.50000 0.50000 1.00000
  H8 H 0.14771 0.29134 0.90134 1.00000
  H9 H 0.56095 0.09866 0.29134 1.00000
  H10 H 0.95094 0.90134 0.70866 1.00000
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