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Ba2CaSn3Pd4

Alexandria ALEX

Alex-ID: agm004527770 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2CaSn3Pd4
Alex-ID
agm004527770
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
257.73
ų
Cell a
4.7720
Å
Cell b
4.7720
Å
Cell c
11.3179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaSn3Pd4
Ba
2.00 · 20.0%
Ca
1.00 · 10.0%
Sn
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.7244
eV/atom
Corrected total energy
-45.8710
eV
Raw total energy
-45.8710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.4699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

BaSnPd Ca2SnPd3 Ba(SnPd)2

Computed at

2022-06-21 03:38:42.168474

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: agm004527770).

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 agm004527770
data_agm004527770
_cell_length_a     4.77195
_cell_length_b     4.77195
_cell_length_c     11.31786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.72514
_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 0.00000 0.23547 1.00000
  Ba2 Ba 0.00000 0.50000 0.76453 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.88490 1.00000
  Sn3 Sn 0.00000 0.50000 0.11510 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.64247 1.00000
  Pd4 Pd 0.00000 0.50000 0.35753 1.00000
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