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Ti(HRh2)2

Alexandria ALEX

Alex-ID: agm006041280 · Space group: P1 (#1)

Basic Information

Formula
Ti(HRh2)2
Alex-ID
agm006041280
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.15
ų
Cell a
4.6851
Å
Cell b
5.5240
Å
Cell c
7.0007
Å
α angle
101.49
°
β angle
109.61
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(HRh2)2
Ti
2.00 · 14.3%
H
4.00 · 28.6%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-91.6758
eV
Raw total energy
-91.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
11.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2037_spg1

Decomposition

TiRh7 H8Rh3 TiHRh3

Computed at

2023-07-11 12:02:04.080601

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: agm006041280).

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 agm006041280
data_agm006041280
_cell_length_a     4.68511
_cell_length_b     5.52404
_cell_length_c     7.00073
_cell_angle_alpha  101.49381
_cell_angle_beta   109.61328
_cell_angle_gamma  105.29648
_cell_volume       156.14783
_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 0.35876 0.69130 0.46313 1.00000
  Ti2 Ti 0.06532 0.97408 0.01566 1.00000
  H1 H 0.51113 0.97282 0.29037 1.00000
  H2 H 0.73023 0.35427 0.73603 1.00000
  H3 H 0.26851 0.27929 0.88728 1.00000
  H4 H 0.44938 0.45673 0.20914 1.00000
  Rh1 Rh 0.93548 0.62195 0.63387 1.00000
  Rh2 Rh 0.49810 0.06140 0.82776 1.00000
  Rh3 Rh 0.78569 0.24561 0.25152 1.00000
  Rh4 Rh 0.35081 0.17463 0.44395 1.00000
  Rh5 Rh 0.91756 0.10539 0.62838 1.00000
  Rh6 Rh 0.08259 0.48663 0.02861 1.00000
  Rh7 Rh 0.78252 0.75053 0.25826 1.00000
  Rh8 Rh 0.51391 0.57537 0.82606 1.00000
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