Navigation

HEAS Data Platform · Materials Science Database

MnSiB

Alexandria ALEX

Alex-ID: agm002021069 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MnSiB
Alex-ID
agm002021069
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
59.70
ų
Cell a
4.0574
Å
Cell b
2.8752
Å
Cell c
5.2123
Å
α angle
90.00
°
β angle
100.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiB
Si
2.00 · 33.3%
Mn
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.3522
eV/atom
Corrected total energy
-44.6530
eV
Raw total energy
-44.6530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
1.0786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_894_spg11

Decomposition

Mn4Si7 MnB4 MnB

Computed at

2021-09-28 10:36:49

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: agm002021069).

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 agm002021069
data_agm002021069
_cell_length_a     4.05739
_cell_length_b     2.87518
_cell_length_c     5.21230
_cell_angle_alpha  90.00000
_cell_angle_beta   100.95115
_cell_angle_gamma  90.00000
_cell_volume       59.69798
_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
  Si1 Si 0.23755 0.25000 0.94949 1.00000
  Si2 Si 0.76245 0.75000 0.05051 1.00000
  Mn1 Mn 0.66995 0.25000 0.68305 1.00000
  Mn2 Mn 0.33005 0.75000 0.31695 1.00000
  B1 B 0.13238 0.25000 0.54242 1.00000
  B2 B 0.86762 0.75000 0.45758 1.00000
Get direct link