Navigation

HEAS Data Platform · Materials Science Database

Ti8H4Rh

Alexandria ALEX

Alex-ID: agm098090766 · Space group: P1 (#1)

Basic Information

Formula
Ti8H4Rh
Alex-ID
agm098090766
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.39
ų
Cell a
2.9117
Å
Cell b
8.0520
Å
Cell c
7.8118
Å
α angle
59.27
°
β angle
90.08
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8H4Rh
Ti
8.00 · 61.5%
H
4.00 · 30.8%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-87.6706
eV
Raw total energy
-87.6706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_869_spg8

Decomposition

Ti2Rh TiH2 Ti

Computed at

2025-06-16 00:38:34

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: agm098090766).

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 agm098090766
data_agm098090766
_cell_length_a     2.91175
_cell_length_b     8.05200
_cell_length_c     7.81176
_cell_angle_alpha  59.26944
_cell_angle_beta   90.08016
_cell_angle_gamma  91.20111
_cell_volume       157.38786
_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 0.79680 0.29920 0.04077 1.00000
  Ti2 Ti 0.71482 0.65843 0.37009 1.00000
  Ti3 Ti 0.38395 0.62612 0.73142 1.00000
  Ti4 Ti 0.69510 0.96492 0.72955 1.00000
  Ti5 Ti 0.10583 0.96789 0.37410 1.00000
  Ti6 Ti 0.41440 0.31701 0.35868 1.00000
  Ti7 Ti 0.11759 0.29130 0.72636 1.00000
  Ti8 Ti 0.10680 0.67502 0.04518 1.00000
  H1 H 0.61302 0.22972 0.61677 1.00000
  H2 H 0.31326 0.45033 0.04840 1.00000
  H3 H 0.20447 0.48172 0.44905 1.00000
  H4 H 0.60583 0.06094 0.45530 1.00000
  Rh1 Rh 0.42814 0.97739 0.05432 1.00000
Get direct link