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Al2P2H7

Alexandria ALEX

Alex-ID: agm006356375 · Space group: P-1 (#2)

Basic Information

Formula
Al2P2H7
Alex-ID
agm006356375
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.68
ų
Cell a
6.4455
Å
Cell b
4.3425
Å
Cell c
5.8056
Å
α angle
108.59
°
β angle
115.37
°
γ angle
72.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2P2H7
Al
2.00 · 18.2%
P
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
-0.0359
eV/atom
Corrected total energy
-41.3843
eV
Raw total energy
-41.3843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
2.2092
Total magnetisation
-0.1194
μB

Additional Information

Prototype ID

A2B2C7_384_spg12

Decomposition

AlH9 PH4 AlP

Computed at

2024-08-07 22:43:42.727122

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: agm006356375).

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 agm006356375
data_agm006356375
_cell_length_a     6.44548
_cell_length_b     4.34246
_cell_length_c     5.80564
_cell_angle_alpha  108.58740
_cell_angle_beta   115.36632
_cell_angle_gamma  72.66262
_cell_volume       136.67515
_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
  Al1 Al 0.48326 0.13409 0.74319 1.00000
  Al2 Al 0.51674 0.86591 0.25681 1.00000
  P1 P 0.06133 0.25583 0.56975 1.00000
  P2 P 0.93867 0.74417 0.43025 1.00000
  H1 H 0.33092 0.62588 0.10108 1.00000
  H2 H 0.56657 0.76032 0.57895 1.00000
  H3 H 0.66908 0.37412 0.89892 1.00000
  H4 H 0.43343 0.23968 0.42105 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.01807 0.62404 0.21869 1.00000
  H7 H 0.98193 0.37596 0.78131 1.00000
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