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TiP2Ru3

Alexandria ALEX

Alex-ID: agm040791968 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TiP2Ru3
Alex-ID
agm040791968
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
163.41
ų
Cell a
3.7757
Å
Cell b
6.3002
Å
Cell c
6.8697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiP2Ru3
Ti
2.00 · 16.7%
P
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-102.2678
eV
Raw total energy
-102.2678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.5733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1323_spg36

Decomposition

TiP2Ru3

Computed at

2024-11-30 13:00:41.986048

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: agm040791968).

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 agm040791968
data_agm040791968
_cell_length_a     3.77570
_cell_length_b     6.30020
_cell_length_c     6.86966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.41296
_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 0.52364 0.41457 1.00000
  Ti2 Ti 0.00000 0.02364 0.58543 1.00000
  P1 P 0.00000 0.77914 0.12142 1.00000
  P2 P 0.00000 0.27914 0.87858 1.00000
  P3 P 0.50000 0.23360 0.36812 1.00000
  P4 P 0.50000 0.73360 0.63188 1.00000
  Ru1 Ru 0.50000 0.46614 0.09404 1.00000
  Ru2 Ru 0.50000 0.96614 0.90596 1.00000
  Ru3 Ru 0.00000 0.64684 0.81720 1.00000
  Ru4 Ru 0.00000 0.14684 0.18280 1.00000
  Ru5 Ru 0.50000 0.35063 0.69235 1.00000
  Ru6 Ru 0.50000 0.85063 0.30765 1.00000
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