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Ti10Sb4H3Rh2

Alexandria ALEX

Alex-ID: agm073028014 · Space group: Fmm2 (#42)

Basic Information

Formula
Ti10Sb4H3Rh2
Alex-ID
agm073028014
Elements
4
Sites
19
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
291.23
ų
Cell a
10.4459
Å
Cell b
7.8571
Å
Cell c
7.8505
Å
α angle
83.37
°
β angle
48.34
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10Sb4H3Rh2
Ti
10.00 · 52.6%
Sb
4.00 · 21.1%
H
3.00 · 15.8%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.5557
eV/atom
Corrected total energy
-130.4193
eV
Raw total energy
-130.4193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.2010
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

A2B3C4D10_26_spg42

Decomposition

Ti4Sb2H Ti2Rh TiSbRh TiH2

Computed at

2024-10-28 23:09:29

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: agm073028014).

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 agm073028014
data_agm073028014
_cell_length_a     10.44589
_cell_length_b     7.85710
_cell_length_c     7.85046
_cell_angle_alpha  83.36823
_cell_angle_beta   48.34307
_cell_angle_gamma  48.28870
_cell_volume       291.23123
_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 0.78790 0.57066 0.42934 1.00000
  Ti2 Ti 0.57066 0.78790 0.21210 1.00000
  Ti3 Ti 0.42961 0.21169 0.78831 1.00000
  Ti4 Ti 0.21169 0.42961 0.57039 1.00000
  Ti5 Ti 0.28843 0.92913 0.07087 1.00000
  Ti6 Ti 0.92913 0.28843 0.71157 1.00000
  Ti7 Ti 0.07087 0.71039 0.28961 1.00000
  Ti8 Ti 0.71039 0.07087 0.92913 1.00000
  Ti9 Ti 0.75316 0.25142 0.24684 1.00000
  Ti10 Ti 0.25142 0.75316 0.74858 1.00000
  Sb1 Sb 0.66539 0.33285 0.66715 1.00000
  Sb2 Sb 0.33285 0.66539 0.33461 1.00000
  Sb3 Sb 0.16906 0.16906 0.83094 1.00000
  Sb4 Sb 0.83393 0.83393 0.16607 1.00000
  H1 H 0.09999 0.90115 0.09885 1.00000
  H2 H 0.90115 0.09999 0.90001 1.00000
  H3 H 0.60096 0.60096 0.39904 1.00000
  Rh1 Rh 0.25087 0.25087 0.24913 1.00000
  Rh2 Rh 0.75087 0.75087 0.74913 1.00000
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