Navigation

HEAS Data Platform · Materials Science Database

Tc2PH7

Alexandria ALEX

Alex-ID: agm006205205 · Space group: P-1 (#2)

Basic Information

Formula
Tc2PH7
Alex-ID
agm006205205
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
79.34
ų
Cell a
3.2526
Å
Cell b
12.7726
Å
Cell c
3.1204
Å
α angle
38.95
°
β angle
87.56
°
γ angle
96.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2PH7
P
1.00 · 10.0%
Tc
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
0.1101
eV/atom
Corrected total energy
-47.7188
eV
Raw total energy
-47.7188
eV

Electronic Structure

Indirect band gap
0.0655
eV
Direct band gap
0.2762
eV
DOS at Fermi level
0.2316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_848_spg2

Decomposition

Tc3P2 Tc4H3 H2

Computed at

2023-12-01 18:53:44

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: agm006205205).

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 agm006205205
data_agm006205205
_cell_length_a     3.25264
_cell_length_b     12.77260
_cell_length_c     3.12035
_cell_angle_alpha  38.94884
_cell_angle_beta   87.56049
_cell_angle_gamma  96.19312
_cell_volume       79.33967
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66748 0.73651 0.75185 1.00000
  Tc2 Tc 0.33252 0.26349 0.24815 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.41484 0.78000 0.07742 1.00000
  H3 H 0.90350 0.35628 0.97499 1.00000
  H4 H 0.09650 0.64372 0.02501 1.00000
  H5 H 0.76876 0.63752 0.52293 1.00000
  H6 H 0.23124 0.36248 0.47707 1.00000
  H7 H 0.58516 0.22000 0.92258 1.00000
Get direct link