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Hf3Mn2Ni7

Alexandria ALEX

Alex-ID: agm024268327 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Mn2Ni7
Alex-ID
agm024268327
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.46
ų
Cell a
8.4587
Å
Cell b
8.4587
Å
Cell c
8.4587
Å
α angle
33.30
°
β angle
33.30
°
γ angle
33.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mn2Ni7
Hf
3.00 · 25.0%
Mn
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-93.1225
eV
Raw total energy
-93.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.5544
Total magnetisation
5.7769
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

HfMn2 HfNi3 Mn

Computed at

2025-05-17 01:54:23

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: agm024268327).

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 agm024268327
data_agm024268327
_cell_length_a     8.45873
_cell_length_b     8.45873
_cell_length_c     8.45873
_cell_angle_alpha  33.30394
_cell_angle_beta   33.30394
_cell_angle_gamma  33.30394
_cell_volume       162.46140
_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 0.00000 1.00000
  Hf2 Hf 0.13690 0.13690 0.13690 1.00000
  Hf3 Hf 0.86310 0.86310 0.86310 1.00000
  Mn1 Mn 0.33424 0.33424 0.33424 1.00000
  Mn2 Mn 0.66576 0.66576 0.66576 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08133 0.58577 0.58577 1.00000
  Ni3 Ni 0.58577 0.58577 0.08133 1.00000
  Ni4 Ni 0.58577 0.08133 0.58577 1.00000
  Ni5 Ni 0.91867 0.41423 0.41423 1.00000
  Ni6 Ni 0.41423 0.91867 0.41423 1.00000
  Ni7 Ni 0.41423 0.41423 0.91867 1.00000
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