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Ti2InRePd

Alexandria ALEX

Alex-ID: agm001473979 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ti2InRePd
Alex-ID
agm001473979
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.78
ų
Cell a
4.8834
Å
Cell b
4.6455
Å
Cell c
4.8834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2InRePd
Re
1.00 · 20.0%
Ti
2.00 · 40.0%
Pd
1.00 · 20.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
2.2090
eV/atom
Formation energy
1.7474
eV/atom
Corrected total energy
-27.4632
eV
Raw total energy
-27.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
7.3111
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ti2RePd Ti2InRe In3Pd2

Computed at

2016-10-07 15:11:35

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: agm001473979).

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 agm001473979
data_agm001473979
_cell_length_a     4.88336
_cell_length_b     4.64555
_cell_length_c     4.88336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.78344
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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