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Ti4P5H

Alexandria ALEX

Alex-ID: agm003655434 · Space group: Cmmm (#65)

Basic Information

Formula
Ti4P5H
Alex-ID
agm003655434
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
152.09
ų
Cell a
3.2979
Å
Cell b
7.2564
Å
Cell c
6.5659
Å
α angle
90.31
°
β angle
104.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4P5H
Ti
4.00 · 40.0%
P
5.00 · 50.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4486
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-67.1362
eV
Raw total energy
-67.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
4.7694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_186_spg65

Decomposition

TiPH TiP2 TiP

Computed at

2022-04-06 15:19:07.361674

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: agm003655434).

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 agm003655434
data_agm003655434
_cell_length_a     3.29789
_cell_length_b     7.25636
_cell_length_c     6.56591
_cell_angle_alpha  90.30800
_cell_angle_beta   104.54484
_cell_angle_gamma  90.00000
_cell_volume       152.08886
_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 0.34935 0.99902 0.69870 1.00000
  Ti2 Ti 0.99950 0.74233 0.99901 1.00000
  Ti3 Ti 0.65065 0.00098 0.30130 1.00000
  Ti4 Ti 0.00050 0.25767 0.00099 1.00000
  P1 P 0.80935 0.74274 0.61869 1.00000
  P2 P 0.81058 0.25438 0.62115 1.00000
  P3 P 0.18942 0.74562 0.37885 1.00000
  P4 P 0.50000 0.50000 0.00000 1.00000
  P5 P 0.19065 0.25726 0.38131 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
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