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Tc3P2H9

Alexandria ALEX

Alex-ID: agm006201435 · Space group: P-3m1 (#164)

Basic Information

Formula
Tc3P2H9
Alex-ID
agm006201435
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.93
ų
Cell a
3.2904
Å
Cell b
3.2904
Å
Cell c
11.7242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3P2H9
P
2.00 · 14.3%
Tc
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.6413
eV/atom
Formation energy
0.4581
eV/atom
Corrected total energy
-64.6619
eV
Raw total energy
-64.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_477_spg164

Decomposition

Tc3P2 H2

Computed at

2024-02-02 06:32:25

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: agm006201435).

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 agm006201435
data_agm006201435
_cell_length_a     3.29044
_cell_length_b     3.29044
_cell_length_c     11.72419
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99996
_cell_angle_gamma  120.00001
_cell_volume       109.93156
_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
  P1 P 0.33333 0.66667 0.81968 1.00000
  P2 P 0.66667 0.33333 0.18032 1.00000
  Tc1 Tc 0.33333 0.66667 0.31699 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.66667 0.33333 0.68301 1.00000
  H1 H 0.82863 0.65725 0.40058 1.00000
  H2 H 0.82863 0.17137 0.40058 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.17137 0.82863 0.59942 1.00000
  H5 H 0.65725 0.82863 0.59942 1.00000
  H6 H 0.34275 0.17137 0.40058 1.00000
  H7 H 0.17137 0.34275 0.59942 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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