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Ba2CdIrAu

Alexandria ALEX

Alex-ID: agm044340875 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2CdIrAu
Alex-ID
agm044340875
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.47
ų
Cell a
4.6169
Å
Cell b
8.5664
Å
Cell c
8.9745
Å
α angle
63.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdIrAu
Ba
4.00 · 40.0%
Cd
2.00 · 20.0%
Ir
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4045
eV/atom
Corrected total energy
-37.8595
eV
Raw total energy
-37.8595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
6.5544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

BaIr BaCd2 Ir BaAu

Computed at

2024-11-01 16:49:03.853555

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: agm044340875).

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 agm044340875
data_agm044340875
_cell_length_a     4.61688
_cell_length_b     8.56637
_cell_length_c     8.97450
_cell_angle_alpha  63.43528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.46917
_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 0.75000 0.87650 0.35727 1.00000
  Ba2 Ba 0.75000 0.43582 0.21260 1.00000
  Ba3 Ba 0.25000 0.12350 0.64273 1.00000
  Ba4 Ba 0.25000 0.56418 0.78740 1.00000
  Cd1 Cd 0.25000 0.80575 0.09111 1.00000
  Cd2 Cd 0.75000 0.19425 0.90889 1.00000
  Ir1 Ir 0.25000 0.53994 0.44873 1.00000
  Ir2 Ir 0.75000 0.46006 0.55127 1.00000
  Au1 Au 0.25000 0.17216 0.12548 1.00000
  Au2 Au 0.75000 0.82784 0.87452 1.00000
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