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BaIn2Pd

Alexandria ALEX

Alex-ID: agm068572304 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaIn2Pd
Alex-ID
agm068572304
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
230.39
ų
Cell a
10.3499
Å
Cell b
10.3499
Å
Cell c
4.8852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2Pd
Ba
2.00 · 25.0%
In
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.5256
eV/atom
Corrected total energy
-29.5142
eV
Raw total energy
-29.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.9095
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

BaIn2Pd

Computed at

2025-03-23 06:32:09

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: agm068572304).

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 agm068572304
data_agm068572304
_cell_length_a     10.34988
_cell_length_b     10.34988
_cell_length_c     4.88523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.87909
_cell_volume       230.39414
_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 0.38974 0.61026 0.75000 1.00000
  Ba2 Ba 0.61026 0.38974 0.25000 1.00000
  In1 In 0.75038 0.24962 0.75000 1.00000
  In2 In 0.24962 0.75038 0.25000 1.00000
  In3 In 0.04090 0.95910 0.75000 1.00000
  In4 In 0.95910 0.04090 0.25000 1.00000
  Pd1 Pd 0.17741 0.82259 0.75000 1.00000
  Pd2 Pd 0.82259 0.17741 0.25000 1.00000
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