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Ba2P2H5

Alexandria ALEX

Alex-ID: agm007291333 · Space group: P-1 (#2)

Basic Information

Formula
Ba2P2H5
Alex-ID
agm007291333
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.09
ų
Cell a
3.9587
Å
Cell b
5.2573
Å
Cell c
8.6617
Å
α angle
74.99
°
β angle
89.07
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2P2H5
Ba
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-33.9988
eV
Raw total energy
-33.9988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2059_spg2

Decomposition

PH4 BaPH BaH2

Computed at

2024-05-14 00:48:37.958349

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: agm007291333).

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 agm007291333
data_agm007291333
_cell_length_a     3.95872
_cell_length_b     5.25731
_cell_length_c     8.66168
_cell_angle_alpha  74.98782
_cell_angle_beta   89.06558
_cell_angle_gamma  90.00509
_cell_volume       174.09129
_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
  Ba1 Ba 0.50492 0.13770 0.76193 1.00000
  Ba2 Ba 0.49508 0.86230 0.23807 1.00000
  P1 P 0.00634 0.65767 0.70238 1.00000
  P2 P 0.99366 0.34233 0.29762 1.00000
  H1 H 0.24513 0.32556 0.42292 1.00000
  H2 H 0.75487 0.67444 0.57708 1.00000
  H3 H 0.26870 0.67059 0.57820 1.00000
  H4 H 0.73130 0.32941 0.42180 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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