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Ti2SbPd3

Alexandria ALEX

Alex-ID: agm005666763 · Space group: C2/m (#12)

Basic Information

Formula
Ti2SbPd3
Alex-ID
agm005666763
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.41
ų
Cell a
4.8806
Å
Cell b
4.8806
Å
Cell c
11.5707
Å
α angle
105.03
°
β angle
74.97
°
γ angle
130.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SbPd3
Ti
4.00 · 33.3%
Sb
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-77.2238
eV
Raw total energy
-77.2238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.0325
Total magnetisation
1.8669
μB

Additional Information

Prototype ID

AB2C3_2330_spg12

Decomposition

TiSb TiPd3

Computed at

2023-08-25 06:59:03.326890

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: agm005666763).

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 agm005666763
data_agm005666763
_cell_length_a     4.88059
_cell_length_b     4.88059
_cell_length_c     11.57069
_cell_angle_alpha  105.03187
_cell_angle_beta   74.96824
_cell_angle_gamma  130.99005
_cell_volume       199.41117
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.33184 0.66816 0.15992 1.00000
  Ti3 Ti 0.66816 0.33184 0.84008 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33873 0.66127 0.67029 1.00000
  Sb2 Sb 0.66127 0.33873 0.32971 1.00000
  Pd1 Pd 0.33014 0.66986 0.41795 1.00000
  Pd2 Pd 0.66143 0.33857 0.07425 1.00000
  Pd3 Pd 0.00611 0.99389 0.75928 1.00000
  Pd4 Pd 0.99388 0.00611 0.24072 1.00000
  Pd5 Pd 0.33857 0.66143 0.92575 1.00000
  Pd6 Pd 0.66986 0.33014 0.58205 1.00000
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