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Pa2Ti2Si2C

Alexandria ALEX

Alex-ID: agm023716223 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa2Ti2Si2C
Alex-ID
agm023716223
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.85
ų
Cell a
7.9269
Å
Cell b
7.9269
Å
Cell c
7.9269
Å
α angle
149.65
°
β angle
149.65
°
γ angle
43.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ti2Si2C
Pa
2.00 · 28.6%
Ti
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.6208
eV/atom
Corrected total energy
-59.2028
eV
Raw total energy
-59.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.0902
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pa2Ti3Si4 Ti6C5 Pa3Si2 Ti10Si6C

Computed at

2025-06-08 22:32:09

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: agm023716223).

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 agm023716223
data_agm023716223
_cell_length_a     7.92690
_cell_length_b     7.92690
_cell_length_c     7.92690
_cell_angle_alpha  149.64692
_cell_angle_beta   149.64692
_cell_angle_gamma  43.45993
_cell_volume       126.84614
_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 0.16767 0.16767 0.00000 1.00000
  Pa2 Pa 0.83233 0.83233 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.37366 0.37366 0.00000 1.00000
  Si2 Si 0.62634 0.62634 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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