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TiNiHRhAu

Alexandria ALEX

Alex-ID: agm007382691 · Space group: Cm (#8)

Basic Information

Formula
TiNiHRhAu
Alex-ID
agm007382691
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
60.60
ų
Cell a
3.8331
Å
Cell b
3.9178
Å
Cell c
4.8867
Å
α angle
113.91
°
β angle
113.13
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNiHRhAu
Ti
1.00 · 20.0%
Ni
1.00 · 20.0%
H
1.00 · 20.0%
Rh
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.3522
eV/atom
Corrected total energy
-29.3083
eV
Raw total energy
-29.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_26_spg160

Decomposition

TiNiHRh2 TiRhAu2 Ti2Ni4HRh2 TiH2 Au

Computed at

2024-07-10 02:27:12.504663

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: agm007382691).

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 agm007382691
data_agm007382691
_cell_length_a     3.83314
_cell_length_b     3.91778
_cell_length_c     4.88673
_cell_angle_alpha  113.91296
_cell_angle_beta   113.13167
_cell_angle_gamma  89.90735
_cell_volume       60.59902
_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 0.99378 0.73280 0.03138 1.00000
  Ni1 Ni 0.26299 0.50555 0.57001 1.00000
  H1 H 0.24379 0.04271 0.53326 1.00000
  Rh1 Rh 0.76498 0.00481 0.57347 1.00000
  Au1 Au 0.51963 0.25786 0.08341 1.00000
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