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MnZnW2

Alexandria ALEX

Alex-ID: agm003989079 · Space group: Cm (#8)

Basic Information

Formula
MnZnW2
Alex-ID
agm003989079
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
59.11
ų
Cell a
4.7195
Å
Cell b
4.7195
Å
Cell c
4.9310
Å
α angle
83.77
°
β angle
83.77
°
γ angle
32.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnW2
Mn
1.00 · 25.0%
W
2.00 · 50.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
0.3058
eV/atom
Corrected total energy
-35.1310
eV
Raw total energy
-35.1310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.3895
Total magnetisation
2.2338
μB

Additional Information

Prototype ID

ABC2_6844_spg8

Decomposition

W Zn Mn2W

Computed at

2023-03-14 05:56:42.606615

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: agm003989079).

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 agm003989079
data_agm003989079
_cell_length_a     4.71947
_cell_length_b     4.71947
_cell_length_c     4.93100
_cell_angle_alpha  83.77054
_cell_angle_beta   83.77054
_cell_angle_gamma  32.79965
_cell_volume       59.11360
_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 0.24837 0.24837 0.26057 1.00000
  W1 W 0.99550 0.99550 0.00396 1.00000
  W2 W 0.75335 0.75335 0.74321 1.00000
  Zn1 Zn 0.50277 0.50277 0.49226 1.00000
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