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MnH12Os7

Alexandria ALEX

Alex-ID: agm006603473 · Space group: R-3 (#148)

Basic Information

Formula
MnH12Os7
Alex-ID
agm006603473
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
163.04
ų
Cell a
5.4810
Å
Cell b
5.4810
Å
Cell c
5.4810
Å
α angle
85.24
°
β angle
85.24
°
γ angle
85.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH12Os7
Mn
1.00 · 5.0%
H
12.00 · 60.0%
Os
7.00 · 35.0%

Energy & Stability

Energy above hull
0.4619
eV/atom
Formation energy
0.4481
eV/atom
Corrected total energy
-117.6924
eV
Raw total energy
-117.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8666
Total magnetisation
3.3854
μB

Additional Information

Prototype ID

AB7C12_96_spg148

Decomposition

MnH2 Os H2

Computed at

2024-10-15 10:01:20.266052

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: agm006603473).

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 agm006603473
data_agm006603473
_cell_length_a     5.48095
_cell_length_b     5.48095
_cell_length_c     5.48095
_cell_angle_alpha  85.24450
_cell_angle_beta   85.24450
_cell_angle_gamma  85.24450
_cell_volume       163.04088
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81397 0.11566 0.33541 1.00000
  H2 H 0.88434 0.66459 0.18603 1.00000
  H3 H 0.63602 0.42476 0.20343 1.00000
  H4 H 0.57524 0.79657 0.36398 1.00000
  H5 H 0.66459 0.18603 0.88434 1.00000
  H6 H 0.79657 0.36398 0.57524 1.00000
  H7 H 0.20343 0.63602 0.42476 1.00000
  H8 H 0.33541 0.81397 0.11566 1.00000
  H9 H 0.42476 0.20343 0.63602 1.00000
  H10 H 0.36398 0.57524 0.79657 1.00000
  H11 H 0.11566 0.33541 0.81397 1.00000
  H12 H 0.18603 0.88434 0.66459 1.00000
  Os1 Os 0.86950 0.82075 0.48667 1.00000
  Os2 Os 0.17925 0.51333 0.13050 1.00000
  Os3 Os 0.51333 0.13050 0.17925 1.00000
  Os4 Os 0.50000 0.50000 0.50000 1.00000
  Os5 Os 0.48667 0.86950 0.82075 1.00000
  Os6 Os 0.82075 0.48667 0.86950 1.00000
  Os7 Os 0.13050 0.17925 0.51333 1.00000
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