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Hf3Mn2Os

Alexandria ALEX

Alex-ID: agm034931321 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf3Mn2Os
Alex-ID
agm034931321
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
98.30
ų
Cell a
4.5277
Å
Cell b
4.5277
Å
Cell c
5.5370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mn2Os
Hf
3.00 · 50.0%
Mn
2.00 · 33.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-61.4455
eV
Raw total energy
-61.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5524
Total magnetisation
1.2835
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Hf6MnOs5 HfMn2 Hf

Computed at

2025-04-13 16:42:37

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: agm034931321).

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 agm034931321
data_agm034931321
_cell_length_a     4.52765
_cell_length_b     4.52765
_cell_length_c     5.53702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.29981
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.66667 0.33333 0.82897 1.00000
  Hf3 Hf 0.33333 0.66667 0.17103 1.00000
  Mn1 Mn 0.66667 0.33333 0.33886 1.00000
  Mn2 Mn 0.33333 0.66667 0.66114 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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