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MnBW

Alexandria ALEX

Alex-ID: agm005674050 · Space group: Pmma (#51)

Basic Information

Formula
MnBW
Alex-ID
agm005674050
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
190.54
ų
Cell a
3.0688
Å
Cell b
6.0050
Å
Cell c
10.3399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBW
Mn
6.00 · 33.3%
B
6.00 · 33.3%
W
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-179.6988
eV
Raw total energy
-179.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
11.7432
Total magnetisation
0.8274
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

MnBW

Computed at

2023-06-16 21:59:50.371402

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: agm005674050).

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 agm005674050
data_agm005674050
_cell_length_a     3.06880
_cell_length_b     6.00499
_cell_length_c     10.33989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.54422
_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 0.50000 0.42992 0.12448 1.00000
  Mn2 Mn 0.50000 0.57008 0.87552 1.00000
  Mn3 Mn 0.50000 0.42992 0.37552 1.00000
  Mn4 Mn 0.50000 0.57008 0.62448 1.00000
  Mn5 Mn 0.50000 0.79640 0.25000 1.00000
  Mn6 Mn 0.50000 0.20360 0.75000 1.00000
  B1 B 0.50000 0.05226 0.08814 1.00000
  B2 B 0.50000 0.94774 0.91186 1.00000
  B3 B 0.50000 0.05226 0.41186 1.00000
  B4 B 0.50000 0.94774 0.58814 1.00000
  B5 B 0.00000 0.55378 0.25000 1.00000
  B6 B 0.00000 0.44622 0.75000 1.00000
  W1 W 0.00000 0.23018 0.95440 1.00000
  W2 W 0.00000 0.76982 0.04560 1.00000
  W3 W 0.00000 0.23018 0.54560 1.00000
  W4 W 0.00000 0.76982 0.45440 1.00000
  W5 W 0.00000 0.14746 0.25000 1.00000
  W6 W 0.00000 0.85254 0.75000 1.00000
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