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Hf2MnH6Os

Alexandria ALEX

Alex-ID: agm007492848 · Space group: C2/m (#12)

Basic Information

Formula
Hf2MnH6Os
Alex-ID
agm007492848
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.46
ų
Cell a
4.3235
Å
Cell b
4.5034
Å
Cell c
8.3976
Å
α angle
88.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MnH6Os
Hf
4.00 · 20.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-124.2067
eV
Raw total energy
-124.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.2258
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_850_spg12

Decomposition

HfH3Os Mn4H3 Hf2H2Os HfMnH5

Computed at

2024-03-05 17:13:52.700024

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: agm007492848).

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 agm007492848
data_agm007492848
_cell_length_a     4.32353
_cell_length_b     4.50339
_cell_length_c     8.39761
_cell_angle_alpha  88.70018
_cell_angle_beta   89.99725
_cell_angle_gamma  89.99962
_cell_volume       163.46375
_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
  Hf1 Hf 0.20747 0.47074 0.74498 1.00000
  Hf2 Hf 0.70748 0.97070 0.24496 1.00000
  Hf3 Hf 0.20747 0.44532 0.26372 1.00000
  Hf4 Hf 0.70746 0.94536 0.76369 1.00000
  Mn1 Mn 0.70747 0.45811 0.50424 1.00000
  Mn2 Mn 0.20746 0.95796 0.00442 1.00000
  H1 H 0.70746 0.51694 0.69801 1.00000
  H2 H 0.70747 0.39916 0.31049 1.00000
  H3 H 0.20746 0.89921 0.81063 1.00000
  H4 H 0.20747 0.01682 0.19818 1.00000
  H5 H 0.46677 0.20028 0.59562 1.00000
  H6 H 0.46665 0.71594 0.41298 1.00000
  H7 H 0.94820 0.20029 0.59563 1.00000
  H8 H 0.94829 0.71595 0.41301 1.00000
  H9 H 0.96669 0.70008 0.09564 1.00000
  H10 H 0.96675 0.21579 0.91308 1.00000
  H11 H 0.44815 0.21581 0.91308 1.00000
  H12 H 0.44826 0.70011 0.09567 1.00000
  Os1 Os 0.20748 0.95808 0.50440 1.00000
  Os2 Os 0.70746 0.45801 0.00427 1.00000
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