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Ba3P2

Alexandria ALEX

Alex-ID: agm005508028 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3P2
Alex-ID
agm005508028
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
464.05
ų
Cell a
9.7925
Å
Cell b
8.6414
Å
Cell c
8.2623
Å
α angle
70.76
°
β angle
56.43
°
γ angle
52.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3P2
Ba
6.00 · 60.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.8608
eV/atom
Corrected total energy
-41.7844
eV
Raw total energy
-41.7844
eV

Electronic Structure

Indirect band gap
0.1536
eV
Direct band gap
0.1624
eV
DOS at Fermi level
3.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_512_spg43

Decomposition

Ba3P2

Computed at

2023-03-20 12:20:18.646619

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: agm005508028).

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 agm005508028
data_agm005508028
_cell_length_a     9.79255
_cell_length_b     8.64136
_cell_length_c     8.26233
_cell_angle_alpha  70.76406
_cell_angle_beta   56.42636
_cell_angle_gamma  52.80958
_cell_volume       464.04816
_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 0.39826 0.28810 0.68603 1.00000
  Ba2 Ba 0.62761 0.68603 0.28810 1.00000
  Ba3 Ba 0.96190 0.85174 0.62239 1.00000
  Ba4 Ba 0.56397 0.62239 0.85174 1.00000
  Ba5 Ba 0.82721 0.17279 0.17279 1.00000
  Ba6 Ba 0.07721 0.42279 0.42279 1.00000
  P1 P 0.37742 0.54379 0.30929 1.00000
  P2 P 0.76950 0.30929 0.54379 1.00000
  P3 P 0.70621 0.87258 0.48050 1.00000
  P4 P 0.94071 0.48050 0.87258 1.00000
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