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Ba3Mn3Si4

Alexandria ALEX

Alex-ID: agm008477019 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ba3Mn3Si4
Alex-ID
agm008477019
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
517.14
ų
Cell a
8.7581
Å
Cell b
8.7581
Å
Cell c
8.7581
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mn3Si4
Ba
6.00 · 30.0%
Mn
6.00 · 30.0%
Si
8.00 · 40.0%

Energy & Stability

Energy above hull
0.6700
eV/atom
Formation energy
0.2903
eV/atom
Corrected total energy
-104.1319
eV
Raw total energy
-104.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
14.3796
Total magnetisation
22.1766
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

Ba2Si Mn3Si MnSi

Computed at

2024-07-13 16:01:22.717816

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: agm008477019).

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 agm008477019
data_agm008477019
_cell_length_a     8.75811
_cell_length_b     8.75811
_cell_length_c     8.75811
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       517.14095
_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 0.12500 0.87500 0.25000 1.00000
  Ba2 Ba 0.37500 0.62500 0.75000 1.00000
  Ba3 Ba 0.87500 0.25000 0.12500 1.00000
  Ba4 Ba 0.62500 0.75000 0.37500 1.00000
  Ba5 Ba 0.25000 0.12500 0.87500 1.00000
  Ba6 Ba 0.75000 0.37500 0.62500 1.00000
  Mn1 Mn 0.62500 0.37500 0.25000 1.00000
  Mn2 Mn 0.87500 0.12500 0.75000 1.00000
  Mn3 Mn 0.37500 0.25000 0.62500 1.00000
  Mn4 Mn 0.12500 0.75000 0.87500 1.00000
  Mn5 Mn 0.25000 0.62500 0.37500 1.00000
  Mn6 Mn 0.75000 0.87500 0.12500 1.00000
  Si1 Si 0.37799 0.37799 0.37799 1.00000
  Si2 Si 0.12201 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.12201 0.50000 1.00000
  Si4 Si 0.87799 0.87799 0.87799 1.00000
  Si5 Si 0.50000 0.00000 0.12201 1.00000
  Si6 Si 0.62201 0.50000 0.00000 1.00000
  Si7 Si 0.50000 0.00000 0.62201 1.00000
  Si8 Si 0.00000 0.62201 0.50000 1.00000
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