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MnAl(H4Os)2

Alexandria ALEX

Alex-ID: agm007614247 · Space group: Cm (#8)

Basic Information

Formula
MnAl(H4Os)2
Alex-ID
agm007614247
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.58
ų
Cell a
4.4409
Å
Cell b
4.4409
Å
Cell c
6.9317
Å
α angle
59.54
°
β angle
120.46
°
γ angle
120.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl(H4Os)2
Mn
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-61.2679
eV
Raw total energy
-61.2678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1028
eV
DOS at Fermi level
2.0737
Total magnetisation
4.2088
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AlH5Os MnH2 Os H2

Computed at

2025-05-27 06:33:40

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: agm007614247).

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 agm007614247
data_agm007614247
_cell_length_a     4.44093
_cell_length_b     4.44093
_cell_length_c     6.93173
_cell_angle_alpha  59.54253
_cell_angle_beta   120.45747
_cell_angle_gamma  120.56101
_cell_volume       95.58446
_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 0.91679 0.08321 0.40968 1.00000
  Al1 Al 0.99481 0.00519 0.98547 1.00000
  H1 H 0.81784 0.64041 0.37172 1.00000
  H2 H 0.30400 0.69600 0.30065 1.00000
  H3 H 0.20312 0.32522 0.65332 1.00000
  H4 H 0.63805 0.36195 0.15231 1.00000
  H5 H 0.36362 0.63638 0.85393 1.00000
  H6 H 0.35959 0.18216 0.37172 1.00000
  H7 H 0.67478 0.79688 0.65332 1.00000
  H8 H 0.70594 0.29406 0.72100 1.00000
  Os1 Os 0.40868 0.59132 0.14800 1.00000
  Os2 Os 0.60669 0.39331 0.87873 1.00000
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