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Ba2P3

Alexandria ALEX

Alex-ID: agm005508382 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2P3
Alex-ID
agm005508382
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
293.09
ų
Cell a
9.7891
Å
Cell b
8.4803
Å
Cell c
6.6567
Å
α angle
79.59
°
β angle
58.43
°
γ angle
41.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2P3
Ba
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.6761
eV/atom
Corrected total energy
-46.9108
eV
Raw total energy
-46.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
2.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_913_spg43

Decomposition

BaP2 Ba3P4

Computed at

2023-03-20 12:24:07.758435

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: agm005508382).

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 agm005508382
data_agm005508382
_cell_length_a     9.78909
_cell_length_b     8.48035
_cell_length_c     6.65672
_cell_angle_alpha  79.58923
_cell_angle_beta   58.43478
_cell_angle_gamma  41.97600
_cell_volume       293.08517
_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 0.24394 0.84443 0.40213 1.00000
  Ba2 Ba 0.50949 0.40213 0.84443 1.00000
  Ba3 Ba 0.40557 0.00606 0.74051 1.00000
  Ba4 Ba 0.84787 0.74051 0.00606 1.00000
  P1 P 0.91279 0.39659 0.36524 1.00000
  P2 P 0.32538 0.36524 0.39659 1.00000
  P3 P 0.85341 0.33721 0.92462 1.00000
  P4 P 0.88476 0.92462 0.33721 1.00000
  P5 P 0.00840 0.99160 0.99160 1.00000
  P6 P 0.25840 0.24160 0.24160 1.00000
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