Navigation

HEAS Data Platform · Materials Science Database

Ba3Ac5P

Alexandria ALEX

Alex-ID: agm072401792 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba3Ac5P
Alex-ID
agm072401792
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
436.33
ų
Cell a
8.4884
Å
Cell b
8.4884
Å
Cell c
6.0558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ac5P
Ba
3.00 · 33.3%
Ac
5.00 · 55.6%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.1787
eV/atom
Corrected total energy
-33.3285
eV
Raw total energy
-33.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7424
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Ba AcP Ac

Computed at

2024-09-24 17:25:43.752717

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: agm072401792).

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 agm072401792
data_agm072401792
_cell_length_a     8.48836
_cell_length_b     8.48836
_cell_length_c     6.05579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.33396
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.75405 0.24595 0.00000 1.00000
  Ac3 Ac 0.24595 0.75405 0.00000 1.00000
  Ac4 Ac 0.75405 0.75405 0.00000 1.00000
  Ac5 Ac 0.24595 0.24595 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
Get direct link