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Mn2Bi3Au7

Alexandria ALEX

Alex-ID: agm025406446 · Space group: R-3m (#166)

Basic Information

Formula
Mn2Bi3Au7
Alex-ID
agm025406446
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.21
ų
Cell a
9.6724
Å
Cell b
9.6724
Å
Cell c
9.6724
Å
α angle
34.15
°
β angle
34.15
°
γ angle
34.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Bi3Au7
Mn
2.00 · 16.7%
Bi
3.00 · 25.0%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-52.6497
eV
Raw total energy
-52.6497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4782
Total magnetisation
8.4676
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

BiAu MnAu2

Computed at

2025-05-17 01:43:29

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: agm025406446).

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 agm025406446
data_agm025406446
_cell_length_a     9.67241
_cell_length_b     9.67241
_cell_length_c     9.67241
_cell_angle_alpha  34.14688
_cell_angle_beta   34.14688
_cell_angle_gamma  34.14688
_cell_volume       254.20637
_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
  Mn1 Mn 0.33342 0.33342 0.33342 1.00000
  Mn2 Mn 0.66658 0.66658 0.66658 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.14777 0.14777 0.14777 1.00000
  Bi3 Bi 0.85223 0.85223 0.85223 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.07795 0.58108 0.58108 1.00000
  Au3 Au 0.58108 0.58108 0.07795 1.00000
  Au4 Au 0.58108 0.07795 0.58108 1.00000
  Au5 Au 0.92205 0.41892 0.41892 1.00000
  Au6 Au 0.41892 0.92205 0.41892 1.00000
  Au7 Au 0.41892 0.41892 0.92205 1.00000
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