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Ba3In3Fe2

Alexandria ALEX

Alex-ID: agm002273545 · Space group: C2/m (#12)

Basic Information

Formula
Ba3In3Fe2
Alex-ID
agm002273545
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.52
ų
Cell a
4.1610
Å
Cell b
6.1758
Å
Cell c
10.3751
Å
α angle
100.67
°
β angle
101.53
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In3Fe2
Fe
2.00 · 25.0%
Ba
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
-0.0462
eV/atom
Corrected total energy
-31.3721
eV
Raw total energy
-31.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.7994
Total magnetisation
4.2077
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

BaIn Fe

Computed at

2018-12-31 08:01:03

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: agm002273545).

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 agm002273545
data_agm002273545
_cell_length_a     4.16104
_cell_length_b     6.17577
_cell_length_c     10.37508
_cell_angle_alpha  100.67352
_cell_angle_beta   101.53066
_cell_angle_gamma  90.02527
_cell_volume       256.52017
_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
  Fe1 Fe 0.76665 0.92477 0.53308 1.00000
  Fe2 Fe 0.23335 0.07523 0.46692 1.00000
  Ba1 Ba 0.84344 0.44127 0.68665 1.00000
  Ba2 Ba 0.15656 0.55873 0.31335 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  In1 In 0.35308 0.94662 0.70623 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.64692 0.05338 0.29377 1.00000
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