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Hf6MnOs5

Alexandria ALEX

Alex-ID: agm006115076 · Space group: Cmmm (#65)

Basic Information

Formula
Hf6MnOs5
Alex-ID
agm006115076
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.27
ų
Cell a
4.5865
Å
Cell b
6.4751
Å
Cell c
7.2503
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6MnOs5
Hf
6.00 · 50.0%
Mn
1.00 · 8.3%
Os
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6289
eV/atom
Corrected total energy
-132.5863
eV
Raw total energy
-132.5863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5131
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Hf6MnOs5

Computed at

2023-09-17 18:21:54.595181

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: agm006115076).

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 agm006115076
data_agm006115076
_cell_length_a     4.58650
_cell_length_b     6.47509
_cell_length_c     7.25032
_cell_angle_alpha  90.00012
_cell_angle_beta   71.56094
_cell_angle_gamma  90.00038
_cell_volume       204.26573
_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 0.83526 0.75208 0.32951 1.00000
  Hf2 Hf 0.83523 0.24792 0.32951 1.00000
  Hf3 Hf 0.49998 0.24581 0.00000 1.00000
  Hf4 Hf 0.50002 0.75419 0.00000 1.00000
  Hf5 Hf 0.16477 0.75208 0.67049 1.00000
  Hf6 Hf 0.16474 0.24792 0.67049 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66713 0.50000 0.66573 1.00000
  Os2 Os 0.33354 0.00000 0.33292 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66646 0.00000 0.66708 1.00000
  Os5 Os 0.33287 0.50000 0.33427 1.00000
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