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BaAc6Pr

Alexandria ALEX

Alex-ID: agm005778555 · Space group: P4/mmm (#123)

Basic Information

Formula
BaAc6Pr
Alex-ID
agm005778555
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
360.84
ų
Cell a
5.6417
Å
Cell b
5.6417
Å
Cell c
11.3372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc6Pr
Ba
1.00 · 12.5%
Ac
6.00 · 75.0%
Pr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-30.9316
eV
Raw total energy
-30.9316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ba Ac Pr

Computed at

2023-07-24 16:05:34.055337

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: agm005778555).

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 agm005778555
data_agm005778555
_cell_length_a     5.64166
_cell_length_b     5.64166
_cell_length_c     11.33717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.84324
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.00000 0.26270 1.00000
  Ac4 Ac 0.50000 0.00000 0.73730 1.00000
  Ac5 Ac 0.00000 0.50000 0.26270 1.00000
  Ac6 Ac 0.00000 0.50000 0.73730 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
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