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Hf3MnGa

Alexandria ALEX

Alex-ID: agm002528131 · Space group: Pm-3m (#221)

Basic Information

Formula
Hf3MnGa
Alex-ID
agm002528131
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
116.22
ų
Cell a
4.8801
Å
Cell b
4.8801
Å
Cell c
4.8801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MnGa
Mn
1.00 · 20.0%
Hf
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7015
eV/atom
Formation energy
0.3819
eV/atom
Corrected total energy
-40.1497
eV
Raw total energy
-40.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Hf2Ga HfMn2 Hf

Computed at

2015-12-15 00:28:59

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: agm002528131).

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 agm002528131
data_agm002528131
_cell_length_a     4.88005
_cell_length_b     4.88005
_cell_length_c     4.88005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.21794
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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