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Th4PH8

Alexandria ALEX

Alex-ID: agm098105077 · Space group: P2/m (#10)

Basic Information

Formula
Th4PH8
Alex-ID
agm098105077
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
179.72
ų
Cell a
3.8114
Å
Cell b
7.0951
Å
Cell c
6.9869
Å
α angle
107.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4PH8
Th
4.00 · 30.8%
P
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.6643
eV/atom
Corrected total energy
-69.6526
eV
Raw total energy
-69.6526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_13_spg65

Decomposition

Th2PH2 ThH3

Computed at

2025-06-16 01:41:36

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: agm098105077).

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 agm098105077
data_agm098105077
_cell_length_a     3.81136
_cell_length_b     7.09510
_cell_length_c     6.98690
_cell_angle_alpha  107.96863
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99977
_cell_volume       179.72411
_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
  Th1 Th 0.61536 0.96490 0.97893 1.00000
  Th2 Th 0.11540 0.47271 0.97469 1.00000
  Th3 Th 0.61538 0.49663 0.48259 1.00000
  Th4 Th 0.11539 0.98878 0.48682 1.00000
  P1 P 0.11536 0.23077 0.23076 1.00000
  H1 H 0.11537 0.09732 0.83305 1.00000
  H2 H 0.61540 0.59893 0.84382 1.00000
  H3 H 0.61540 0.52366 0.16135 1.00000
  H4 H 0.61540 0.93803 0.30020 1.00000
  H5 H 0.61538 0.86257 0.61769 1.00000
  H6 H 0.11540 0.36418 0.62846 1.00000
  H7 H 0.11537 0.64361 0.36659 1.00000
  H8 H 0.11539 0.81791 0.09503 1.00000
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