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Pm(TiSi2)2

Alexandria ALEX

Alex-ID: agm005966450 · Space group: Immm (#71)

Basic Information

Formula
Pm(TiSi2)2
Alex-ID
agm005966450
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.97
ų
Cell a
3.8085
Å
Cell b
3.8390
Å
Cell c
8.6394
Å
α angle
102.84
°
β angle
102.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TiSi2)2
Pm
1.00 · 14.3%
Ti
2.00 · 28.6%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-46.4057
eV
Raw total energy
-46.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

TiSi TiSi2 Pm3Si5

Computed at

2023-10-16 00:11:05

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: agm005966450).

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 agm005966450
data_agm005966450
_cell_length_a     3.80848
_cell_length_b     3.83901
_cell_length_c     8.63936
_cell_angle_alpha  102.83721
_cell_angle_beta   102.73340
_cell_angle_gamma  90.00000
_cell_volume       119.96891
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.81525 0.81525 0.63049 1.00000
  Ti2 Ti 0.18475 0.18475 0.36951 1.00000
  Si1 Si 0.66154 0.66154 0.32309 1.00000
  Si2 Si 0.33846 0.33846 0.67691 1.00000
  Si3 Si 0.07386 0.57386 0.14771 1.00000
  Si4 Si 0.92614 0.42614 0.85229 1.00000
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