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BaCa3Pd

Alexandria ALEX

Alex-ID: agm005771636 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaCa3Pd
Alex-ID
agm005771636
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
396.01
ų
Cell a
6.7838
Å
Cell b
8.2098
Å
Cell c
8.2105
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Pd
Ba
2.00 · 20.0%
Ca
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2933
eV/atom
Corrected total energy
-29.1766
eV
Raw total energy
-29.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.0236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Ca3Pd Ba

Computed at

2023-07-07 13:25:56.173434

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: agm005771636).

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 agm005771636
data_agm005771636
_cell_length_a     6.78382
_cell_length_b     8.20981
_cell_length_c     8.21054
_cell_angle_alpha  120.00019
_cell_angle_beta   89.99938
_cell_angle_gamma  90.00041
_cell_volume       396.01264
_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 0.74992 0.66673 0.33340 1.00000
  Ba2 Ba 0.25008 0.33327 0.66661 1.00000
  Ca1 Ca 0.75002 0.67217 0.83611 1.00000
  Ca2 Ca 0.24999 0.83608 0.67223 1.00000
  Ca3 Ca 0.24998 0.32783 0.16390 1.00000
  Ca4 Ca 0.75001 0.16392 0.32778 1.00000
  Ca5 Ca 0.24996 0.83605 0.16386 1.00000
  Ca6 Ca 0.75004 0.16395 0.83615 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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