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Ba5(AlP)2

Alexandria ALEX

Alex-ID: agm010033984 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ba5(AlP)2
Alex-ID
agm010033984
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
670.52
ų
Cell a
9.7541
Å
Cell b
9.7541
Å
Cell c
8.9073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(AlP)2
Ba
10.00 · 55.6%
Al
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-65.6830
eV
Raw total energy
-65.6830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1107
eV
DOS at Fermi level
9.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ba3P2 Ba7Al10 Ba2P

Computed at

2024-03-22 02:56:00.346654

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: agm010033984).

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 agm010033984
data_agm010033984
_cell_length_a     9.75414
_cell_length_b     9.75414
_cell_length_c     8.90735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.70281
_cell_volume       670.51624
_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 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.47861 0.16890 0.83147 1.00000
  Ba4 Ba 0.83110 0.52139 0.16853 1.00000
  Ba5 Ba 0.33110 0.02139 0.33147 1.00000
  Ba6 Ba 0.97861 0.66890 0.66853 1.00000
  Ba7 Ba 0.52139 0.83110 0.16853 1.00000
  Ba8 Ba 0.16890 0.47861 0.83147 1.00000
  Ba9 Ba 0.66890 0.97861 0.66853 1.00000
  Ba10 Ba 0.02139 0.33110 0.33147 1.00000
  Al1 Al 0.09374 0.09374 0.60584 1.00000
  Al2 Al 0.90626 0.90626 0.39416 1.00000
  Al3 Al 0.40626 0.40626 0.10584 1.00000
  Al4 Al 0.59374 0.59374 0.89416 1.00000
  P1 P 0.19625 0.80375 0.00000 1.00000
  P2 P 0.69625 0.30375 0.50000 1.00000
  P3 P 0.80375 0.19625 0.00000 1.00000
  P4 P 0.30375 0.69625 0.50000 1.00000
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