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Ti2CuPd

Alexandria ALEX

Alex-ID: agm003624465 · Space group: Pmmm (#47)

Basic Information

Formula
Ti2CuPd
Alex-ID
agm003624465
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
120.05
ų
Cell a
2.8067
Å
Cell b
6.1849
Å
Cell c
8.2567
Å
α angle
98.90
°
β angle
109.87
°
γ angle
62.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CuPd
Ti
4.00 · 50.0%
Cu
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-52.4673
eV
Raw total energy
-52.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.0055
Total magnetisation
1.3994
μB

Additional Information

Prototype ID

ABC2_979_spg47

Decomposition

TiCu TiCuPd Ti2Pd

Computed at

2022-04-15 06:02:55.395965

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: agm003624465).

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 agm003624465
data_agm003624465
_cell_length_a     2.80675
_cell_length_b     6.18487
_cell_length_c     8.25667
_cell_angle_alpha  98.89907
_cell_angle_beta   109.87342
_cell_angle_gamma  62.94646
_cell_volume       120.04558
_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 0.07429 0.03611 0.23549 1.00000
  Ti2 Ti 0.08637 0.52345 0.73541 1.00000
  Ti3 Ti 0.57439 0.03613 0.73548 1.00000
  Ti4 Ti 0.58647 0.52347 0.23540 1.00000
  Cu1 Cu 0.08066 0.27973 0.98552 1.00000
  Cu2 Cu 0.58059 0.27973 0.48545 1.00000
  Pd1 Pd 0.58033 0.77977 0.98545 1.00000
  Pd2 Pd 0.08033 0.77977 0.48544 1.00000
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