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Ta4TiRh5

Alexandria ALEX

Alex-ID: agm006111027 · Space group: P4/mmm (#123)

Basic Information

Formula
Ta4TiRh5
Alex-ID
agm006111027
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.38
ų
Cell a
3.3556
Å
Cell b
3.3556
Å
Cell c
14.2434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4TiRh5
Ta
4.00 · 40.0%
Ti
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.4166
eV/atom
Corrected total energy
-96.2285
eV
Raw total energy
-96.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Ti9Rh11 Ta3Rh TaRh2

Computed at

2023-10-18 07:29:35

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: agm006111027).

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 agm006111027
data_agm006111027
_cell_length_a     3.35559
_cell_length_b     3.35559
_cell_length_c     14.24339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.38066
_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
  Ta1 Ta 0.00000 0.00000 0.19801 1.00000
  Ta2 Ta 0.00000 0.00000 0.39948 1.00000
  Ta3 Ta 0.00000 0.00000 0.60052 1.00000
  Ta4 Ta 0.00000 0.00000 0.80199 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.09957 1.00000
  Rh2 Rh 0.50000 0.50000 0.30015 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.69985 1.00000
  Rh5 Rh 0.50000 0.50000 0.90043 1.00000
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