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BaP2(HO)2

Alexandria ALEX

Alex-ID: agm005287785 · Space group: Ccce (#68)

Alexandria Database API

Basic Information

Formula
BaP2(HO)2
Alex-ID
agm005287785
Elements
4
Sites
28
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
531.50
ų
Cell a
10.6645
Å
Cell b
10.6645
Å
Cell c
7.3875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaP2(HO)2
Ba
4.00 · 14.3%
P
8.00 · 28.6%
H
8.00 · 28.6%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.3049
eV/atom
Formation energy
-1.3762
eV/atom
Corrected total energy
-155.0879
eV
Raw total energy
-149.4696
eV

Electronic Structure

Indirect band gap
1.5247
eV
Direct band gap
1.5247
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_127_spg68

Decomposition

Ba5P3HO13 Ba3P14 BaP3 PH3

Computed at

2023-05-11 07:18:56.069480

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: agm005287785).

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 agm005287785
data_agm005287785
_cell_length_a     10.66447
_cell_length_b     10.66447
_cell_length_c     7.38752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.75796
_cell_volume       531.50196
_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 0.25000 0.75000 1.00000
  Ba2 Ba 0.25000 0.75000 0.75000 1.00000
  Ba3 Ba 0.75000 0.25000 0.25000 1.00000
  Ba4 Ba 0.25000 0.75000 0.25000 1.00000
  P1 P 0.04556 0.25970 0.54053 1.00000
  P2 P 0.95444 0.74030 0.54053 1.00000
  P3 P 0.74030 0.95444 0.45947 1.00000
  P4 P 0.45444 0.24030 0.95947 1.00000
  P5 P 0.25970 0.04556 0.45947 1.00000
  P6 P 0.54556 0.75970 0.95947 1.00000
  P7 P 0.75970 0.54556 0.04053 1.00000
  P8 P 0.24030 0.45444 0.04053 1.00000
  H1 H 0.98773 0.20996 0.73030 1.00000
  H2 H 0.01227 0.79004 0.73030 1.00000
  H3 H 0.79004 0.01227 0.26970 1.00000
  H4 H 0.51227 0.29004 0.76970 1.00000
  H5 H 0.20996 0.98773 0.26970 1.00000
  H6 H 0.48773 0.70996 0.76970 1.00000
  H7 H 0.70996 0.48773 0.23030 1.00000
  H8 H 0.29004 0.51227 0.23030 1.00000
  O1 O 0.04274 0.41070 0.50777 1.00000
  O2 O 0.95726 0.58930 0.50777 1.00000
  O3 O 0.58930 0.95726 0.49223 1.00000
  O4 O 0.45726 0.08930 0.99223 1.00000
  O5 O 0.41070 0.04274 0.49223 1.00000
  O6 O 0.54274 0.91070 0.99223 1.00000
  O7 O 0.91070 0.54274 0.00777 1.00000
  O8 O 0.08930 0.45726 0.00777 1.00000
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