Navigation

HEAS Data Platform · Materials Science Database

TiAs(H4Rh)2

Alexandria ALEX

Alex-ID: agm007611397 · Space group: P-1 (#2)

Basic Information

Formula
TiAs(H4Rh)2
Alex-ID
agm007611397
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.77
ų
Cell a
4.0627
Å
Cell b
5.4931
Å
Cell c
6.7523
Å
α angle
61.68
°
β angle
75.69
°
γ angle
48.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAs(H4Rh)2
Ti
1.00 · 8.3%
As
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2082
eV/atom
Formation energy
-0.0569
eV/atom
Corrected total energy
-53.8483
eV
Raw total energy
-53.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

AsH9 TiH2 Ti2AsRh5 H2

Computed at

2024-03-06 00:44:04.710308

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: agm007611397).

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 agm007611397
data_agm007611397
_cell_length_a     4.06274
_cell_length_b     5.49315
_cell_length_c     6.75227
_cell_angle_alpha  61.67598
_cell_angle_beta   75.68755
_cell_angle_gamma  48.46107
_cell_volume       98.76877
_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 0.00000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34195 0.17654 0.56369 1.00000
  H2 H 0.35329 0.45895 0.76123 1.00000
  H3 H 0.65805 0.82346 0.43631 1.00000
  H4 H 0.09297 0.52451 0.24562 1.00000
  H5 H 0.90703 0.47549 0.75438 1.00000
  H6 H 0.19643 0.81022 0.44843 1.00000
  H7 H 0.80357 0.18978 0.55157 1.00000
  H8 H 0.64671 0.54105 0.23877 1.00000
  Rh1 Rh 0.65005 0.18679 0.33316 1.00000
  Rh2 Rh 0.34995 0.81321 0.66684 1.00000
Get direct link