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Ba(Ac2In)4

Alexandria ALEX

Alex-ID: agm097685646 · Space group: Cm (#8)

Basic Information

Formula
Ba(Ac2In)4
Alex-ID
agm097685646
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
511.23
ų
Cell a
3.9932
Å
Cell b
11.7274
Å
Cell c
12.4151
Å
α angle
63.35
°
β angle
80.78
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2In)4
Ba
1.00 · 7.7%
Ac
8.00 · 61.5%
In
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-47.8763
eV
Raw total energy
-47.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
14.8217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

Ac5In3 Ba3In Ac

Computed at

2025-06-16 04:54:51

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: agm097685646).

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 agm097685646
data_agm097685646
_cell_length_a     3.99325
_cell_length_b     11.72744
_cell_length_c     12.41510
_cell_angle_alpha  63.34904
_cell_angle_beta   80.77948
_cell_angle_gamma  89.97977
_cell_volume       511.23285
_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 0.51851 0.05189 0.04091 1.00000
  Ac1 Ac 0.96067 0.27233 0.15528 1.00000
  Ac2 Ac 0.42375 0.54895 0.22940 1.00000
  Ac3 Ac 0.23476 0.68589 0.60500 1.00000
  Ac4 Ac 0.17544 0.21547 0.72625 1.00000
  Ac5 Ac 0.88309 0.80339 0.31238 1.00000
  Ac6 Ac 0.80698 0.20949 0.46594 1.00000
  Ac7 Ac 0.61358 0.42325 0.84803 1.00000
  Ac8 Ac 0.66091 0.87772 0.75317 1.00000
  In1 In 0.03149 0.81700 0.01443 1.00000
  In2 In 0.06490 0.60381 0.94573 1.00000
  In3 In 0.78008 0.48184 0.51514 1.00000
  In4 In 0.34583 0.00899 0.38835 1.00000
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