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BaP

Alexandria ALEX

Alex-ID: agm004459557 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
BaP
Alex-ID
agm004459557
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,326.49
ų
Cell a
8.9772
Å
Cell b
17.8960
Å
Cell c
8.2567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaP
Ba
16.00 · 50.0%
P
16.00 · 50.0%

Energy & Stability

Energy above hull
0.6024
eV/atom
Formation energy
-0.3986
eV/atom
Corrected total energy
-130.0781
eV
Raw total energy
-130.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3927
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB_2320_spg70

Decomposition

BaP

Computed at

2022-05-30 11:48:22.535041

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: agm004459557).

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 agm004459557
data_agm004459557
_cell_length_a     8.97725
_cell_length_b     17.89599
_cell_length_c     8.25668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1326.49149
_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 0.00000 0.00000 0.24736 1.00000
  Ba2 Ba 0.00000 0.00000 0.75264 1.00000
  Ba3 Ba 0.25000 0.75000 0.00264 1.00000
  Ba4 Ba 0.25000 0.75000 0.49736 1.00000
  Ba5 Ba 0.00000 0.50000 0.74736 1.00000
  Ba6 Ba 0.00000 0.50000 0.25264 1.00000
  Ba7 Ba 0.25000 0.25000 0.50264 1.00000
  Ba8 Ba 0.25000 0.25000 0.99736 1.00000
  Ba9 Ba 0.50000 0.00000 0.74736 1.00000
  Ba10 Ba 0.50000 0.00000 0.25264 1.00000
  Ba11 Ba 0.75000 0.75000 0.50264 1.00000
  Ba12 Ba 0.75000 0.75000 0.99736 1.00000
  Ba13 Ba 0.50000 0.50000 0.24736 1.00000
  Ba14 Ba 0.50000 0.50000 0.75264 1.00000
  Ba15 Ba 0.75000 0.25000 0.00264 1.00000
  Ba16 Ba 0.75000 0.25000 0.49736 1.00000
  P1 P 0.00000 0.37254 0.00000 1.00000
  P2 P 0.00000 0.62746 0.00000 1.00000
  P3 P 0.25000 0.37746 0.25000 1.00000
  P4 P 0.25000 0.12254 0.25000 1.00000
  P5 P 0.00000 0.87254 0.50000 1.00000
  P6 P 0.00000 0.12746 0.50000 1.00000
  P7 P 0.25000 0.87746 0.75000 1.00000
  P8 P 0.25000 0.62254 0.75000 1.00000
  P9 P 0.50000 0.37254 0.50000 1.00000
  P10 P 0.50000 0.62746 0.50000 1.00000
  P11 P 0.75000 0.37746 0.75000 1.00000
  P12 P 0.75000 0.12254 0.75000 1.00000
  P13 P 0.50000 0.87254 0.00000 1.00000
  P14 P 0.50000 0.12746 0.00000 1.00000
  P15 P 0.75000 0.87746 0.25000 1.00000
  P16 P 0.75000 0.62254 0.25000 1.00000
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