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PaTi2Sb3

Alexandria ALEX

Alex-ID: agm003407697 · Space group: C2/m (#12)

Basic Information

Formula
PaTi2Sb3
Alex-ID
agm003407697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.84
ų
Cell a
4.0418
Å
Cell b
8.0491
Å
Cell c
10.8716
Å
α angle
96.99
°
β angle
100.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTi2Sb3
Pa
2.00 · 16.7%
Ti
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5173
eV/atom
Formation energy
-0.0087
eV/atom
Corrected total energy
-75.4154
eV
Raw total energy
-75.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4897
Total magnetisation
0.4230
μB

Additional Information

Prototype ID

AB2C3_892_spg12

Decomposition

Ti5Sb3 TiSb Pa3TiSb5

Computed at

2022-02-15 03:52:17.195212

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: agm003407697).

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 agm003407697
data_agm003407697
_cell_length_a     4.04177
_cell_length_b     8.04914
_cell_length_c     10.87156
_cell_angle_alpha  96.99311
_cell_angle_beta   100.71286
_cell_angle_gamma  90.00000
_cell_volume       344.83960
_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
  Pa1 Pa 0.33049 0.90569 0.66099 1.00000
  Pa2 Pa 0.66951 0.09431 0.33901 1.00000
  Ti1 Ti 0.29065 0.60489 0.58130 1.00000
  Ti2 Ti 0.70935 0.39511 0.41870 1.00000
  Ti3 Ti 0.96028 0.82031 0.92057 1.00000
  Ti4 Ti 0.03972 0.17969 0.07943 1.00000
  Sb1 Sb 0.27707 0.25351 0.55414 1.00000
  Sb2 Sb 0.08789 0.87316 0.17579 1.00000
  Sb3 Sb 0.42017 0.60845 0.84033 1.00000
  Sb4 Sb 0.72293 0.74649 0.44586 1.00000
  Sb5 Sb 0.57983 0.39155 0.15967 1.00000
  Sb6 Sb 0.91211 0.12684 0.82421 1.00000
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