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MnW2

Alexandria ALEX

Alex-ID: agm005444981 · Space group: I4_1/amd (#141)

Basic Information

Formula
MnW2
Alex-ID
agm005444981
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
89.95
ų
Cell a
11.7955
Å
Cell b
11.7955
Å
Cell c
11.7955
Å
α angle
166.46
°
β angle
166.46
°
γ angle
19.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnW2
Mn
2.00 · 33.3%
W
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5296
eV/atom
Formation energy
0.4885
eV/atom
Corrected total energy
-67.2210
eV
Raw total energy
-67.2210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.2556
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

AB2_3241_spg141

Decomposition

Mn2W W

Computed at

2023-03-21 15:00:43.510257

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: agm005444981).

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 agm005444981
data_agm005444981
_cell_length_a     11.79549
_cell_length_b     11.79549
_cell_length_c     11.79549
_cell_angle_alpha  166.46013
_cell_angle_beta   166.46013
_cell_angle_gamma  19.19336
_cell_volume       89.94743
_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 0.25000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  W1 W 0.57284 0.57284 0.00000 1.00000
  W2 W 0.42716 0.42716 0.00000 1.00000
  W3 W 0.32284 0.82284 0.50000 1.00000
  W4 W 0.17716 0.67716 0.50000 1.00000
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