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ZrTi2Pd

Alexandria ALEX

Alex-ID: agm005779819 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTi2Pd
Alex-ID
agm005779819
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
147.20
ų
Cell a
3.0408
Å
Cell b
7.1284
Å
Cell c
7.0580
Å
α angle
74.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi2Pd
Zr
2.00 · 25.0%
Ti
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-60.8862
eV
Raw total energy
-60.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
7.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_352_spg11

Decomposition

Zr2Ti3Pd Ti2Pd Zr2Pd

Computed at

2023-07-13 16:53:58.986455

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: agm005779819).

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 agm005779819
data_agm005779819
_cell_length_a     3.04079
_cell_length_b     7.12836
_cell_length_c     7.05800
_cell_angle_alpha  74.18838
_cell_angle_beta   90.00017
_cell_angle_gamma  90.00015
_cell_volume       147.19926
_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
  Zr1 Zr 0.75000 0.78793 0.62788 1.00000
  Zr2 Zr 0.25000 0.21207 0.37212 1.00000
  Ti1 Ti 0.75000 0.33970 0.99144 1.00000
  Ti2 Ti 0.25000 0.66030 0.00856 1.00000
  Ti3 Ti 0.25000 0.05218 0.82560 1.00000
  Ti4 Ti 0.75000 0.94782 0.17440 1.00000
  Pd1 Pd 0.25000 0.43376 0.67181 1.00000
  Pd2 Pd 0.75000 0.56624 0.32819 1.00000
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