Navigation

HEAS Data Platform · Materials Science Database

Tc2P2H5

Alexandria ALEX

Alex-ID: agm007134973 · Space group: P1 (#1)

Basic Information

Formula
Tc2P2H5
Alex-ID
agm007134973
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.10
ų
Cell a
2.9848
Å
Cell b
8.3284
Å
Cell c
8.2180
Å
α angle
106.83
°
β angle
90.80
°
γ angle
100.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2P2H5
Tc
4.00 · 22.2%
P
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3455
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-93.8327
eV
Raw total energy
-93.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0850
eV
DOS at Fermi level
5.4289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1883_spg1

Decomposition

TcP H2

Computed at

2024-03-15 19:52:46.621031

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: agm007134973).

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 agm007134973
data_agm007134973
_cell_length_a     2.98478
_cell_length_b     8.32843
_cell_length_c     8.21799
_cell_angle_alpha  106.83417
_cell_angle_beta   90.80306
_cell_angle_gamma  100.02210
_cell_volume       192.09857
_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
  Tc1 Tc 0.43898 0.22244 0.75735 1.00000
  Tc2 Tc 0.71633 0.78030 0.21577 1.00000
  Tc3 Tc 0.79350 0.92099 0.72678 1.00000
  Tc4 Tc 0.38236 0.09411 0.21465 1.00000
  P1 P 0.79766 0.92143 0.00776 1.00000
  P2 P 0.46363 0.51569 0.98364 1.00000
  P3 P 0.68877 0.69619 0.47147 1.00000
  P4 P 0.43210 0.21900 0.49418 1.00000
  H1 H 0.12346 0.42327 0.05919 1.00000
  H2 H 0.90555 0.15246 0.86051 1.00000
  H3 H 0.29492 0.92236 0.31991 1.00000
  H4 H 0.18210 0.58174 0.88861 1.00000
  H5 H 0.23676 0.80485 0.76146 1.00000
  H6 H 0.93673 0.22956 0.19230 1.00000
  H7 H 0.99218 0.33805 0.73504 1.00000
  H8 H 0.15802 0.66280 0.21613 1.00000
  H9 H 0.63193 0.52022 0.46836 1.00000
  H10 H 0.32501 0.99453 0.62687 1.00000
Get direct link