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Hf3MnGa3Ni2

Alexandria ALEX

Alex-ID: agm033406840 · Space group: P-62m (#189)

Basic Information

Formula
Hf3MnGa3Ni2
Alex-ID
agm033406840
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
140.33
ų
Cell a
7.0332
Å
Cell b
7.0332
Å
Cell c
3.2762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MnGa3Ni2
Hf
3.00 · 33.3%
Mn
1.00 · 11.1%
Ga
3.00 · 33.3%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.4891
eV/atom
Corrected total energy
-64.0871
eV
Raw total energy
-64.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.3871
Total magnetisation
0.3284
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

Hf2Ga3 Hf2Mn3Ga HfMnGa2 HfGaNi

Computed at

2025-01-22 20:02:13

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: agm033406840).

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 agm033406840
data_agm033406840
_cell_length_a     7.03320
_cell_length_b     7.03320
_cell_length_c     3.27624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01316
_cell_volume       140.33107
_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 0.38805 0.00003 0.00000 1.00000
  Hf2 Hf 0.61196 0.61196 0.00000 1.00000
  Hf3 Hf 0.00003 0.38805 0.00000 1.00000
  Mn1 Mn 0.00001 0.00001 0.00000 1.00000
  Ga1 Ga 1.00000 0.72370 0.50000 1.00000
  Ga2 Ga 0.27632 0.27632 0.50000 1.00000
  Ga3 Ga 0.72370 1.00000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33331 0.50000 1.00000
  Ni2 Ni 0.33331 0.66667 0.50000 1.00000
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