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Ti2AlInRh4

Alexandria ALEX

Alex-ID: agm030532284 · Space group: R-3m (#166)

Basic Information

Formula
Ti2AlInRh4
Alex-ID
agm030532284
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.07
ų
Cell a
7.6948
Å
Cell b
7.6948
Å
Cell c
7.6948
Å
α angle
33.12
°
β angle
33.12
°
γ angle
33.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlInRh4
Ti
2.00 · 25.0%
Al
1.00 · 12.5%
In
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.8191
eV/atom
Corrected total energy
-58.2636
eV
Raw total energy
-58.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TiAlRh2 TiInRh2

Computed at

2024-09-13 11:17:49.411463

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: agm030532284).

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 agm030532284
data_agm030532284
_cell_length_a     7.69484
_cell_length_b     7.69484
_cell_length_c     7.69484
_cell_angle_alpha  33.11943
_cell_angle_beta   33.11943
_cell_angle_gamma  33.11943
_cell_volume       121.06834
_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 0.75173 0.75173 0.75173 1.00000
  Ti2 Ti 0.24827 0.24827 0.24827 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38296 0.38296 0.38296 1.00000
  Rh2 Rh 0.87095 0.87095 0.87095 1.00000
  Rh3 Rh 0.12905 0.12905 0.12905 1.00000
  Rh4 Rh 0.61704 0.61704 0.61704 1.00000
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