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BaInAu2

Alexandria ALEX

Alex-ID: agm013433671 · Space group: Pnma (#62)

Basic Information

Formula
BaInAu2
Alex-ID
agm013433671
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
448.33
ų
Cell a
4.7353
Å
Cell b
8.3898
Å
Cell c
11.2850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInAu2
Ba
4.00 · 25.0%
In
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6009
eV/atom
Corrected total energy
-54.6035
eV
Raw total energy
-54.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

Ba(InAu)2 BaAu2

Computed at

2024-12-28 02:16:59

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: agm013433671).

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 agm013433671
data_agm013433671
_cell_length_a     4.73529
_cell_length_b     8.38976
_cell_length_c     11.28500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.32971
_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 0.25000 0.64833 0.36330 1.00000
  Ba2 Ba 0.25000 0.14833 0.13670 1.00000
  Ba3 Ba 0.75000 0.35167 0.63670 1.00000
  Ba4 Ba 0.75000 0.85167 0.86330 1.00000
  In1 In 0.75000 0.02292 0.39677 1.00000
  In2 In 0.25000 0.97708 0.60323 1.00000
  In3 In 0.75000 0.52292 0.10323 1.00000
  In4 In 0.25000 0.47708 0.89677 1.00000
  Au1 Au 0.25000 0.72579 0.06844 1.00000
  Au2 Au 0.75000 0.27421 0.93156 1.00000
  Au3 Au 0.25000 0.22579 0.43156 1.00000
  Au4 Au 0.75000 0.77421 0.56844 1.00000
  Au5 Au 0.25000 0.14960 0.81427 1.00000
  Au6 Au 0.75000 0.35040 0.31427 1.00000
  Au7 Au 0.25000 0.64960 0.68573 1.00000
  Au8 Au 0.75000 0.85040 0.18573 1.00000
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