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Y6MnB8

Alexandria ALEX

Alex-ID: agm071997765 · Space group: C2/m (#12)

Basic Information

Formula
Y6MnB8
Alex-ID
agm071997765
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.24
ų
Cell a
8.1830
Å
Cell b
8.1830
Å
Cell c
5.2912
Å
α angle
78.33
°
β angle
78.33
°
γ angle
40.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6MnB8
Y
6.00 · 40.0%
Mn
1.00 · 6.7%
B
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.3595
eV/atom
Corrected total energy
-106.7607
eV
Raw total energy
-106.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
9.7062
Total magnetisation
2.3583
μB

Additional Information

Prototype ID

AB6C8_1047_spg12

Decomposition

Y3MnB7 Y YB2

Computed at

2024-10-05 10:25:31.544569

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: agm071997765).

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 agm071997765
data_agm071997765
_cell_length_a     8.18304
_cell_length_b     8.18304
_cell_length_c     5.29122
_cell_angle_alpha  78.32922
_cell_angle_beta   78.32922
_cell_angle_gamma  40.40075
_cell_volume       224.24146
_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
  Y1 Y 0.54479 0.54479 0.73612 1.00000
  Y2 Y 0.12337 0.12337 0.39484 1.00000
  Y3 Y 0.70267 0.70267 0.13915 1.00000
  Y4 Y 0.45521 0.45521 0.26388 1.00000
  Y5 Y 0.87663 0.87663 0.60516 1.00000
  Y6 Y 0.29733 0.29733 0.86085 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  B1 B 0.98441 0.28757 0.86011 1.00000
  B2 B 0.01559 0.71243 0.13989 1.00000
  B3 B 0.12179 0.45720 0.37035 1.00000
  B4 B 0.54280 0.87821 0.62965 1.00000
  B5 B 0.28757 0.98441 0.86011 1.00000
  B6 B 0.87821 0.54280 0.62965 1.00000
  B7 B 0.45720 0.12179 0.37035 1.00000
  B8 B 0.71243 0.01559 0.13989 1.00000
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