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BaCaPr

Alexandria ALEX

Alex-ID: agm005659911 · Space group: P-3m1 (#164)

Basic Information

Formula
BaCaPr
Alex-ID
agm005659911
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
266.37
ų
Cell a
6.1858
Å
Cell b
6.1850
Å
Cell c
8.0393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaPr
Ba
2.00 · 33.3%
Ca
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-17.2200
eV
Raw total energy
-17.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
7.4837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Ba Ca Pr

Computed at

2023-06-19 09:01:02.888301

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: agm005659911).

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 agm005659911
data_agm005659911
_cell_length_a     6.18584
_cell_length_b     6.18498
_cell_length_c     8.03934
_cell_angle_alpha  89.99970
_cell_angle_beta   90.00200
_cell_angle_gamma  60.00032
_cell_volume       266.37298
_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 0.62944 0.97709 0.20179 1.00000
  Ba2 Ba 0.96274 0.31042 0.37978 1.00000
  Ca1 Ca 0.29643 0.64360 0.56624 1.00000
  Ca2 Ca 0.29573 0.64396 0.01534 1.00000
  Pr1 Pr 0.62806 0.98110 0.73308 1.00000
  Pr2 Pr 0.96006 0.31549 0.84847 1.00000
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