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Hf2MnAl3

Alexandria ALEX

Alex-ID: agm005686837 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf2MnAl3
Alex-ID
agm005686837
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.60
ų
Cell a
5.2469
Å
Cell b
5.2469
Å
Cell c
5.1945
Å
α angle
90.00
°
β angle
120.32
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MnAl3
Hf
2.00 · 33.3%
Mn
1.00 · 16.7%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4135
eV/atom
Corrected total energy
-42.7938
eV
Raw total energy
-42.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.6684
Total magnetisation
1.8349
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Hf2MnAl3

Computed at

2023-08-07 03:23:17.820403

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: agm005686837).

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 agm005686837
data_agm005686837
_cell_length_a     5.24693
_cell_length_b     5.24693
_cell_length_c     5.19449
_cell_angle_alpha  89.99702
_cell_angle_beta   120.32488
_cell_angle_gamma  120.01295
_cell_volume       100.60381
_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 0.74357 0.37182 0.11539 1.00000
  Hf2 Hf 0.25643 0.62818 0.88461 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
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