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Te2PH7

Alexandria ALEX

Alex-ID: agm006200044 · Space group: P1 (#1)

Basic Information

Formula
Te2PH7
Alex-ID
agm006200044
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.44
ų
Cell a
6.3190
Å
Cell b
7.0869
Å
Cell c
5.3082
Å
α angle
113.02
°
β angle
56.79
°
γ angle
116.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2PH7
H
7.00 · 70.0%
Te
2.00 · 20.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-33.7422
eV
Raw total energy
-33.7422
eV

Electronic Structure

Indirect band gap
2.5702
eV
Direct band gap
2.6361
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_513_spg1

Decomposition

PH3 TeH2

Computed at

2023-12-01 17:02:55

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: agm006200044).

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 agm006200044
data_agm006200044
_cell_length_a     6.31897
_cell_length_b     7.08694
_cell_length_c     5.30815
_cell_angle_alpha  113.01686
_cell_angle_beta   56.79253
_cell_angle_gamma  116.58767
_cell_volume       174.44477
_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
  H1 H 0.01109 0.52403 0.10158 1.00000
  H2 H 0.03826 0.21461 0.71333 1.00000
  H3 H 0.51336 0.52723 0.69248 1.00000
  H4 H 0.01078 0.19940 0.15321 1.00000
  H5 H 0.36978 0.98151 0.81906 1.00000
  H6 H 0.64041 0.19715 0.15111 1.00000
  H7 H 0.88016 0.52296 0.69862 1.00000
  Te1 Te 0.17924 0.92833 0.17731 1.00000
  Te2 Te 0.66535 0.67238 0.92352 1.00000
  P1 P 0.92396 0.28977 0.03794 1.00000
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