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Mn2AlH8W

Alexandria ALEX

Alex-ID: agm007520331 · Space group: I-4m2 (#119)

Basic Information

Formula
Mn2AlH8W
Alex-ID
agm007520331
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
77.82
ų
Cell a
5.1968
Å
Cell b
5.1968
Å
Cell c
5.1968
Å
α angle
131.17
°
β angle
131.17
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlH8W
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.1216
eV/atom
Corrected total energy
-59.4961
eV
Raw total energy
-59.4961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.8873
Total magnetisation
4.8388
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

MnAl2H7 H2 W MnH2

Computed at

2024-02-08 22:00:10

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: agm007520331).

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 agm007520331
data_agm007520331
_cell_length_a     5.19684
_cell_length_b     5.19684
_cell_length_c     5.19684
_cell_angle_alpha  131.17059
_cell_angle_beta   131.17059
_cell_angle_gamma  71.54218
_cell_volume       77.82180
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.10562 0.12476 0.48744 1.00000
  H2 H 0.63732 0.12476 0.01914 1.00000
  H3 H 0.38182 0.89438 0.01914 1.00000
  H4 H 0.87524 0.36268 0.98086 1.00000
  H5 H 0.63732 0.61818 0.51256 1.00000
  H6 H 0.38182 0.36268 0.48744 1.00000
  H7 H 0.10562 0.61818 0.98086 1.00000
  H8 H 0.87524 0.89438 0.51256 1.00000
  W1 W 0.25000 0.75000 0.50000 1.00000
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