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Ba5AcIn6

Alexandria ALEX

Alex-ID: agm006115598 · Space group: Immm (#71)

Basic Information

Formula
Ba5AcIn6
Alex-ID
agm006115598
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.16
ų
Cell a
6.0786
Å
Cell b
8.3246
Å
Cell c
10.4743
Å
α angle
66.59
°
β angle
73.05
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5AcIn6
Ac
1.00 · 8.3%
Ba
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.3837
eV/atom
Corrected total energy
-34.9447
eV
Raw total energy
-34.9447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

AcIn BaIn

Computed at

2023-08-28 14:09:31.515170

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: agm006115598).

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 agm006115598
data_agm006115598
_cell_length_a     6.07855
_cell_length_b     8.32465
_cell_length_c     10.47425
_cell_angle_alpha  66.58803
_cell_angle_beta   73.04897
_cell_angle_gamma  90.01756
_cell_volume       461.15847
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.68315 0.18243 0.63519 1.00000
  Ba2 Ba 0.34015 0.34051 0.31870 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.65985 0.65949 0.68130 1.00000
  Ba5 Ba 0.31685 0.81757 0.36481 1.00000
  In1 In 0.83869 0.61626 0.32016 1.00000
  In2 In 0.83888 0.06342 0.32026 1.00000
  In3 In 0.49978 0.78772 0.00010 1.00000
  In4 In 0.50022 0.21228 0.99990 1.00000
  In5 In 0.16112 0.93658 0.67974 1.00000
  In6 In 0.16131 0.38374 0.67984 1.00000
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