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Ti2Cr3Pd2

Alexandria ALEX

Alex-ID: agm011745643 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Cr3Pd2
Alex-ID
agm011745643
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.40
ų
Cell a
10.9059
Å
Cell b
10.9059
Å
Cell c
10.9059
Å
α angle
163.52
°
β angle
163.52
°
γ angle
23.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cr3Pd2
Ti
2.00 · 28.6%
Cr
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4509
eV/atom
Formation energy
0.1303
eV/atom
Corrected total energy
-54.1335
eV
Raw total energy
-54.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.7074
Total magnetisation
6.6758
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Ti3Pd5 TiCr2 Cr

Computed at

2024-06-01 23:17:39.337331

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: agm011745643).

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 agm011745643
data_agm011745643
_cell_length_a     10.90595
_cell_length_b     10.90595
_cell_length_c     10.90595
_cell_angle_alpha  163.51711
_cell_angle_beta   163.51711
_cell_angle_gamma  23.39215
_cell_volume       104.40039
_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 0.29122 0.29122 0.00000 1.00000
  Ti2 Ti 0.70878 0.70878 0.00000 1.00000
  Cr1 Cr 0.14524 0.14524 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.85476 0.85476 0.00000 1.00000
  Pd1 Pd 0.42973 0.42973 0.00000 1.00000
  Pd2 Pd 0.57027 0.57027 0.00000 1.00000
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