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Ti4Cu4Pd3

Alexandria ALEX

Alex-ID: agm005709105 · Space group: Immm (#71)

Basic Information

Formula
Ti4Cu4Pd3
Alex-ID
agm005709105
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.75
ų
Cell a
2.8115
Å
Cell b
3.7157
Å
Cell c
15.3743
Å
α angle
96.95
°
β angle
95.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Cu4Pd3
Ti
4.00 · 36.4%
Cu
4.00 · 36.4%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.3162
eV/atom
Corrected total energy
-67.2758
eV
Raw total energy
-67.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4646
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

TiCu TiCuPd

Computed at

2023-07-02 02:35:20.220200

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: agm005709105).

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 agm005709105
data_agm005709105
_cell_length_a     2.81150
_cell_length_b     3.71574
_cell_length_c     15.37427
_cell_angle_alpha  96.95027
_cell_angle_beta   95.25176
_cell_angle_gamma  89.99944
_cell_volume       158.75230
_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 0.55007 0.54972 0.09913 1.00000
  Ti2 Ti 0.44991 0.45030 0.90087 1.00000
  Ti3 Ti 0.81585 0.81613 0.63238 1.00000
  Ti4 Ti 0.18412 0.18390 0.36763 1.00000
  Cu1 Cu 0.09414 0.09326 0.18610 1.00000
  Cu2 Cu 0.26942 0.26985 0.53990 1.00000
  Cu3 Cu 0.73056 0.73019 0.46010 1.00000
  Cu4 Cu 0.90584 0.90676 0.81390 1.00000
  Pd1 Pd 0.63849 0.63842 0.27656 1.00000
  Pd2 Pd 0.36149 0.36160 0.72344 1.00000
  Pd3 Pd 0.99999 0.00001 1.00000 1.00000
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