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Th3P2H9

Alexandria ALEX

Alex-ID: agm006201708 · Space group: P3m1 (#156)

Basic Information

Formula
Th3P2H9
Alex-ID
agm006201708
Elements
3
Sites
14
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
161.09
ų
Cell a
4.3369
Å
Cell b
4.3369
Å
Cell c
9.8897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3P2H9
P
2.00 · 14.3%
Th
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3007
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-68.0659
eV
Raw total energy
-68.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_222_spg164

Decomposition

ThPH Th4H15 H2

Computed at

2024-02-02 06:28:01

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: agm006201708).

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 agm006201708
data_agm006201708
_cell_length_a     4.33691
_cell_length_b     4.33690
_cell_length_c     9.88971
_cell_angle_alpha  90.00016
_cell_angle_beta   89.99971
_cell_angle_gamma  119.99969
_cell_volume       161.09265
_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 0.33334 0.66667 0.81412 1.00000
  P2 P 0.66664 0.33333 0.17012 1.00000
  Th1 Th 0.33333 0.66667 0.35240 1.00000
  Th2 Th 1.00000 0.00000 0.97258 1.00000
  Th3 Th 0.66667 0.33333 0.61409 1.00000
  H1 H 0.82481 0.64963 0.41221 1.00000
  H2 H 0.82481 0.17519 0.41221 1.00000
  H3 H 0.49897 0.99795 0.05983 1.00000
  H4 H 0.17474 0.82526 0.55353 1.00000
  H5 H 0.65052 0.82526 0.55352 1.00000
  H6 H 0.35037 0.17519 0.41221 1.00000
  H7 H 0.17474 0.34948 0.55353 1.00000
  H8 H 0.00206 0.50103 0.05984 1.00000
  H9 H 0.49898 0.50102 0.05981 1.00000
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