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Ba2MnSnAu6

Alexandria ALEX

Alex-ID: agm004929151 · Space group: C2/m (#12)

Basic Information

Formula
Ba2MnSnAu6
Alex-ID
agm004929151
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.70
ų
Cell a
7.2689
Å
Cell b
7.1345
Å
Cell c
7.1080
Å
α angle
60.27
°
β angle
61.36
°
γ angle
89.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MnSnAu6
Ba
2.00 · 20.0%
Mn
1.00 · 10.0%
Sn
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-40.4953
eV
Raw total energy
-40.4953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.8158
Total magnetisation
3.9626
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

Ba(SnAu)2 MnAu2 BaAu2

Computed at

2022-07-27 04:11:00.586353

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: agm004929151).

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 agm004929151
data_agm004929151
_cell_length_a     7.26885
_cell_length_b     7.13453
_cell_length_c     7.10800
_cell_angle_alpha  60.26777
_cell_angle_beta   61.36284
_cell_angle_gamma  89.12831
_cell_volume       268.69937
_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 0.65638 0.21746 0.56404 1.00000
  Ba2 Ba 0.34362 0.78254 0.43595 1.00000
  Mn1 Mn 1.00000 1.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.16785 0.23852 0.51240 1.00000
  Au2 Au 0.84259 0.76545 0.90401 1.00000
  Au3 Au 0.14044 0.65431 0.10750 1.00000
  Au4 Au 0.85956 0.34569 0.89251 1.00000
  Au5 Au 0.15741 0.23455 0.09599 1.00000
  Au6 Au 0.83214 0.76148 0.48760 1.00000
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