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MnW2

Alexandria ALEX

Alex-ID: agm006213331 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
MnW2
Alex-ID
agm006213331
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
352.80
ų
Cell a
7.9313
Å
Cell b
7.9313
Å
Cell c
7.9313
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnW2
Mn
8.00 · 33.3%
W
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2896
eV/atom
Formation energy
0.2485
eV/atom
Corrected total energy
-274.6440
eV
Raw total energy
-274.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9434
Total magnetisation
4.9171
μB

Additional Information

Prototype ID

AB2_6646_spg141

Decomposition

Mn2W W

Computed at

2023-11-16 22:33:04.377141

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: agm006213331).

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 agm006213331
data_agm006213331
_cell_length_a     7.93133
_cell_length_b     7.93133
_cell_length_c     7.93133
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       352.79532
_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 0.71435 0.85695 0.71435 1.00000
  Mn2 Mn 0.35695 0.21435 0.71435 1.00000
  Mn3 Mn 0.71435 0.21435 0.35695 1.00000
  Mn4 Mn 0.71435 0.21435 0.71435 1.00000
  Mn5 Mn 0.28565 0.14305 0.28565 1.00000
  Mn6 Mn 0.64305 0.78565 0.28565 1.00000
  Mn7 Mn 0.28565 0.78565 0.64305 1.00000
  Mn8 Mn 0.28565 0.78565 0.28565 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  W3 W 0.00000 0.00000 0.50000 1.00000
  W4 W 0.50000 0.50000 0.50000 1.00000
  W5 W 0.31125 0.81125 0.93875 1.00000
  W6 W 0.93875 0.81125 0.31125 1.00000
  W7 W 0.93875 0.81125 0.93875 1.00000
  W8 W 0.31125 0.43875 0.31125 1.00000
  W9 W 0.31125 0.43875 0.93875 1.00000
  W10 W 0.93875 0.43875 0.31125 1.00000
  W11 W 0.68875 0.18875 0.06125 1.00000
  W12 W 0.06125 0.18875 0.68875 1.00000
  W13 W 0.06125 0.18875 0.06125 1.00000
  W14 W 0.68875 0.56125 0.68875 1.00000
  W15 W 0.68875 0.56125 0.06125 1.00000
  W16 W 0.06125 0.56125 0.68875 1.00000
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