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MnBW

Alexandria ALEX

Alex-ID: agm069242567 · Space group: P2_1/m (#11)

Basic Information

Formula
MnBW
Alex-ID
agm069242567
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
191.78
ų
Cell a
3.1320
Å
Cell b
5.9632
Å
Cell c
10.2684
Å
α angle
89.76
°
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
0.0155
eV/atom
Formation energy
-0.3677
eV/atom
Corrected total energy
-179.4190
eV
Raw total energy
-179.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.1696
Total magnetisation
5.8210
μB

Additional Information

Prototype ID

ABC_8944_spg11

Decomposition

MnBW

Computed at

2024-09-13 11:15:35.781193

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: agm069242567).

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 agm069242567
data_agm069242567
_cell_length_a     3.13201
_cell_length_b     5.96315
_cell_length_c     10.26843
_cell_angle_alpha  89.75860
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.77807
_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 0.75000 0.00188 0.91156 1.00000
  Mn2 Mn 0.75000 0.14475 0.53941 1.00000
  Mn3 Mn 0.25000 0.35900 0.20003 1.00000
  Mn4 Mn 0.25000 0.85525 0.46059 1.00000
  Mn5 Mn 0.75000 0.64100 0.79997 1.00000
  Mn6 Mn 0.25000 0.99812 0.08844 1.00000
  B1 B 0.75000 0.24454 0.07726 1.00000
  B2 B 0.25000 0.73273 0.24959 1.00000
  B3 B 0.25000 0.23966 0.40928 1.00000
  B4 B 0.25000 0.75546 0.92274 1.00000
  B5 B 0.75000 0.76034 0.59072 1.00000
  B6 B 0.75000 0.26727 0.75041 1.00000
  W1 W 0.25000 0.46774 0.61826 1.00000
  W2 W 0.75000 0.02941 0.28559 1.00000
  W3 W 0.25000 0.97059 0.71441 1.00000
  W4 W 0.25000 0.35044 0.91773 1.00000
  W5 W 0.75000 0.53226 0.38174 1.00000
  W6 W 0.75000 0.64956 0.08227 1.00000
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