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Ba8MgIn4

Alexandria ALEX

Alex-ID: agm097786129 · Space group: P1 (#1)

Basic Information

Formula
Ba8MgIn4
Alex-ID
agm097786129
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
599.80
ų
Cell a
5.3893
Å
Cell b
11.1330
Å
Cell c
10.7402
Å
α angle
68.57
°
β angle
90.32
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8MgIn4
Ba
8.00 · 61.5%
Mg
1.00 · 7.7%
In
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-30.5713
eV
Raw total energy
-30.5713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
18.2827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ba2In Ba2MgIn

Computed at

2025-06-16 20:14:09

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: agm097786129).

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 agm097786129
data_agm097786129
_cell_length_a     5.38927
_cell_length_b     11.13302
_cell_length_c     10.74017
_cell_angle_alpha  68.57009
_cell_angle_beta   90.31884
_cell_angle_gamma  89.50931
_cell_volume       599.79911
_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 0.34614 0.23405 0.14061 1.00000
  Ba2 Ba 0.33670 0.64999 0.13699 1.00000
  Ba3 Ba 0.33188 0.60622 0.76677 1.00000
  Ba4 Ba 0.34888 0.11909 0.57430 1.00000
  Ba5 Ba 0.36515 0.83351 0.37838 1.00000
  Ba6 Ba 0.84411 0.39203 0.35296 1.00000
  Ba7 Ba 0.84244 0.29814 0.79701 1.00000
  Ba8 Ba 0.84408 0.86962 0.83969 1.00000
  Mg1 Mg 0.34902 0.00816 0.97334 1.00000
  In1 In 0.85285 0.97014 0.13027 1.00000
  In2 In 0.83914 0.50713 0.99851 1.00000
  In3 In 0.34467 0.46412 0.52287 1.00000
  In4 In 0.85494 0.04778 0.38830 1.00000
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