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Mn8H4W

Alexandria ALEX

Alex-ID: agm097965775 · Space group: Pm (#6)

Basic Information

Formula
Mn8H4W
Alex-ID
agm097965775
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
113.34
ų
Cell a
7.0656
Å
Cell b
2.6177
Å
Cell c
7.1045
Å
α angle
90.00
°
β angle
120.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8H4W
Mn
8.00 · 61.5%
H
4.00 · 30.8%
W
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-98.7107
eV
Raw total energy
-98.7107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.3750
Total magnetisation
0.6400
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

Mn2H Mn4H3 Mn2W

Computed at

2025-06-15 15:33:26

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: agm097965775).

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 agm097965775
data_agm097965775
_cell_length_a     7.06561
_cell_length_b     2.61770
_cell_length_c     7.10450
_cell_angle_alpha  90.00000
_cell_angle_beta   120.39774
_cell_angle_gamma  90.00000
_cell_volume       113.33874
_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 0.95557 0.00000 0.32856 1.00000
  Mn2 Mn 0.38812 0.00000 0.03652 1.00000
  Mn3 Mn 0.34057 0.00000 0.65546 1.00000
  Mn4 Mn 0.66661 0.00000 0.60116 1.00000
  Mn5 Mn 0.31329 0.50000 0.33255 1.00000
  Mn6 Mn 0.66727 0.50000 0.32189 1.00000
  Mn7 Mn 0.65737 0.50000 0.95087 1.00000
  Mn8 Mn 0.04065 0.50000 0.67338 1.00000
  H1 H 0.94457 0.50000 0.14911 1.00000
  H2 H 0.34915 0.50000 0.84387 1.00000
  H3 H 0.51827 0.50000 0.64809 1.00000
  H4 H 0.15146 0.50000 0.48290 1.00000
  W1 W 0.00710 0.00000 0.97565 1.00000
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