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Ba2PH

Alexandria ALEX

Alex-ID: agm007394635 · Space group: Pnma (#62)

Basic Information

Formula
Ba2PH
Alex-ID
agm007394635
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
506.47
ų
Cell a
4.6564
Å
Cell b
10.6641
Å
Cell c
10.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PH
Ba
8.00 · 50.0%
P
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.7846
eV/atom
Corrected total energy
-62.5334
eV
Raw total energy
-62.5334
eV

Electronic Structure

Indirect band gap
1.1411
eV
Direct band gap
1.1411
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

Ba5P3H BaH2

Computed at

2024-05-14 02:18:03.060080

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: agm007394635).

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 agm007394635
data_agm007394635
_cell_length_a     4.65639
_cell_length_b     10.66406
_cell_length_c     10.19965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.47406
_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 0.75000 0.16651 0.54632 1.00000
  Ba2 Ba 0.25000 0.33349 0.04632 1.00000
  Ba3 Ba 0.25000 0.83349 0.45368 1.00000
  Ba4 Ba 0.75000 0.66651 0.95368 1.00000
  Ba5 Ba 0.75000 0.52044 0.33010 1.00000
  Ba6 Ba 0.25000 0.97956 0.83010 1.00000
  Ba7 Ba 0.25000 0.47956 0.66990 1.00000
  Ba8 Ba 0.75000 0.02044 0.16990 1.00000
  P1 P 0.75000 0.67455 0.62172 1.00000
  P2 P 0.25000 0.82545 0.12172 1.00000
  P3 P 0.25000 0.32545 0.37828 1.00000
  P4 P 0.75000 0.17455 0.87828 1.00000
  H1 H 0.75000 0.96079 0.41598 1.00000
  H2 H 0.25000 0.53921 0.91598 1.00000
  H3 H 0.25000 0.03921 0.58402 1.00000
  H4 H 0.75000 0.46079 0.08402 1.00000
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