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Hf6Mn2Zn

Alexandria ALEX

Alex-ID: agm005805064 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf6Mn2Zn
Alex-ID
agm005805064
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.66
ų
Cell a
7.6688
Å
Cell b
7.6688
Å
Cell c
7.6688
Å
α angle
105.07
°
β angle
111.99
°
γ angle
111.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Mn2Zn
Hf
12.00 · 66.7%
Mn
4.00 · 22.2%
Zn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-160.1641
eV
Raw total energy
-160.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.8729
Total magnetisation
0.3368
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Hf2Zn HfMn2 Hf

Computed at

2023-07-08 18:17:13.624316

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: agm005805064).

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 agm005805064
data_agm005805064
_cell_length_a     7.66883
_cell_length_b     7.66883
_cell_length_c     7.66883
_cell_angle_alpha  105.07163
_cell_angle_beta   111.99051
_cell_angle_gamma  111.43963
_cell_volume       345.65976
_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 0.53340 0.72385 0.80955 1.00000
  Hf2 Hf 0.46660 0.27615 0.19045 1.00000
  Hf3 Hf 0.08571 0.27615 0.80955 1.00000
  Hf4 Hf 0.91429 0.72385 0.19045 1.00000
  Hf5 Hf 0.79934 0.75693 0.55628 1.00000
  Hf6 Hf 0.20066 0.24307 0.44372 1.00000
  Hf7 Hf 0.20066 0.75693 0.95759 1.00000
  Hf8 Hf 0.79934 0.24307 0.04241 1.00000
  Hf9 Hf 0.69070 0.36716 0.67646 1.00000
  Hf10 Hf 0.30930 0.63284 0.32354 1.00000
  Hf11 Hf 0.30930 0.98576 0.67646 1.00000
  Hf12 Hf 0.69070 0.01424 0.32354 1.00000
  Mn1 Mn 0.50000 0.38919 0.88919 1.00000
  Mn2 Mn 0.50000 0.61081 0.11081 1.00000
  Mn3 Mn 0.67061 0.00000 0.67061 1.00000
  Mn4 Mn 0.32939 1.00000 0.32939 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
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