Ti3H12Ru5
Alexandria ALEXAlex-ID: agm001817704 · Space group: Ia-3d (#230)
Basic Information
Formula
Ti3H12Ru5
Alex-ID
agm001817704
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
619.19
ų
Cell a
9.3000
Å
Cell b
9.3000
Å
Cell c
9.3000
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti3H12Ru5
Ti
12.00 · 15.0%
Ru
20.00 · 25.0%
H
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1413
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-449.5747
eV
Raw total energy
-449.5747
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.5062
Total magnetisation
-0.0081
μB
Additional Information
Prototype ID
A3B5C12_1_spg230
Decomposition
TiH2 TiH4Ru3 H2
Computed at
2021-07-23 19:43:20.235231
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: agm001817704).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm001817704
data_agm001817704
_cell_length_a 9.29998
_cell_length_b 9.29998
_cell_length_c 9.29998
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 619.18970
_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 0.75000 0.37500 0.12500 1.00000
Ti2 Ti 0.87500 0.75000 0.12500 1.00000
Ti3 Ti 0.37500 0.75000 0.62500 1.00000
Ti4 Ti 0.25000 0.12500 0.37500 1.00000
Ti5 Ti 0.87500 0.12500 0.25000 1.00000
Ti6 Ti 0.37500 0.62500 0.25000 1.00000
Ti7 Ti 0.62500 0.37500 0.75000 1.00000
Ti8 Ti 0.12500 0.87500 0.75000 1.00000
Ti9 Ti 0.75000 0.87500 0.62500 1.00000
Ti10 Ti 0.62500 0.25000 0.37500 1.00000
Ti11 Ti 0.12500 0.25000 0.87500 1.00000
Ti12 Ti 0.25000 0.62500 0.87500 1.00000
Ru1 Ru 0.12500 0.37500 0.25000 1.00000
Ru2 Ru 0.00000 0.50000 0.00000 1.00000
Ru3 Ru 0.00000 0.00000 0.00000 1.00000
Ru4 Ru 0.37500 0.25000 0.12500 1.00000
Ru5 Ru 0.50000 0.00000 0.50000 1.00000
Ru6 Ru 0.50000 0.50000 0.00000 1.00000
Ru7 Ru 0.12500 0.75000 0.37500 1.00000
Ru8 Ru 0.75000 0.12500 0.87500 1.00000
Ru9 Ru 0.75000 0.62500 0.37500 1.00000
Ru10 Ru 0.37500 0.12500 0.75000 1.00000
Ru11 Ru 0.62500 0.87500 0.25000 1.00000
Ru12 Ru 0.50000 0.50000 0.50000 1.00000
Ru13 Ru 0.50000 0.00000 0.00000 1.00000
Ru14 Ru 0.00000 0.00000 0.50000 1.00000
Ru15 Ru 0.25000 0.37500 0.62500 1.00000
Ru16 Ru 0.25000 0.87500 0.12500 1.00000
Ru17 Ru 0.00000 0.50000 0.50000 1.00000
Ru18 Ru 0.87500 0.25000 0.62500 1.00000
Ru19 Ru 0.62500 0.75000 0.87500 1.00000
Ru20 Ru 0.87500 0.62500 0.75000 1.00000
H1 H 0.71868 0.13162 0.05066 1.00000
H2 H 0.33197 0.55066 0.41904 1.00000
H3 H 0.94934 0.36838 0.28132 1.00000
H4 H 0.55066 0.21868 0.13162 1.00000
H5 H 0.58707 0.71868 0.66803 1.00000
H6 H 0.94934 0.58096 0.16803 1.00000
H7 H 0.33197 0.78132 0.41293 1.00000
H8 H 0.08096 0.91293 0.13162 1.00000
H9 H 0.58096 0.94934 0.66803 1.00000
H10 H 0.71868 0.58707 0.16803 1.00000
H11 H 0.78132 0.44934 0.36838 1.00000
H12 H 0.83197 0.91904 0.05066 1.00000
H13 H 0.13162 0.71868 0.55066 1.00000
H14 H 0.36838 0.41904 0.08707 1.00000
H15 H 0.08707 0.91904 0.36838 1.00000
H16 H 0.41293 0.13162 0.58096 1.00000
H17 H 0.08707 0.16803 0.21868 1.00000
H18 H 0.44934 0.66803 0.08096 1.00000
H19 H 0.83197 0.91293 0.28132 1.00000
H20 H 0.13162 0.41293 0.08096 1.00000
H21 H 0.36838 0.94934 0.78132 1.00000
H22 H 0.58096 0.63162 0.41293 1.00000
H23 H 0.91904 0.83197 0.55066 1.00000
H24 H 0.78132 0.33197 0.91293 1.00000
H25 H 0.41904 0.36838 0.58707 1.00000
H26 H 0.08096 0.16803 0.44934 1.00000
H27 H 0.21868 0.66803 0.08707 1.00000
H28 H 0.16803 0.08707 0.71868 1.00000
H29 H 0.63162 0.05066 0.21868 1.00000
H30 H 0.86838 0.58707 0.91904 1.00000
H31 H 0.55066 0.33197 0.91904 1.00000
H32 H 0.58707 0.86838 0.41904 1.00000
H33 H 0.91293 0.83197 0.78132 1.00000
H34 H 0.91293 0.08096 0.63162 1.00000
H35 H 0.86838 0.28132 0.44934 1.00000
H36 H 0.16803 0.08096 0.94934 1.00000
H37 H 0.63162 0.58096 0.91293 1.00000
H38 H 0.41904 0.05066 0.33197 1.00000
H39 H 0.28132 0.41293 0.83197 1.00000
H40 H 0.21868 0.55066 0.63162 1.00000
H41 H 0.91904 0.08707 0.86838 1.00000
H42 H 0.66803 0.21868 0.58707 1.00000
H43 H 0.44934 0.78132 0.86838 1.00000
H44 H 0.05066 0.41904 0.83197 1.00000
H45 H 0.41293 0.28132 0.33197 1.00000
H46 H 0.05066 0.63162 0.71868 1.00000
H47 H 0.66803 0.44934 0.58096 1.00000
H48 H 0.28132 0.86838 0.94934 1.00000
