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Hf3Mn8Al

Alexandria ALEX

Alex-ID: agm005991815 · Space group: R3m (#160)

Basic Information

Formula
Hf3Mn8Al
Alex-ID
agm005991815
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
163.79
ų
Cell a
4.8761
Å
Cell b
4.8761
Å
Cell c
8.4379
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Mn8Al
Hf
3.00 · 25.0%
Mn
8.00 · 66.7%
Al
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2331
eV/atom
Corrected total energy
-109.7592
eV
Raw total energy
-109.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
11.8628
Total magnetisation
5.0540
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Mn2Al HfMn2

Computed at

2023-09-07 17:52:11.614644

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: agm005991815).

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 agm005991815
data_agm005991815
_cell_length_a     4.87612
_cell_length_b     4.87612
_cell_length_c     8.43791
_cell_angle_alpha  73.20541
_cell_angle_beta   73.20541
_cell_angle_gamma  60.00000
_cell_volume       163.79025
_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 0.37540 0.37540 0.87380 1.00000
  Hf2 Hf 0.99746 0.99746 0.00763 1.00000
  Hf3 Hf 0.50202 0.50202 0.49394 1.00000
  Mn1 Mn 0.93572 0.43611 0.19206 1.00000
  Mn2 Mn 0.44219 0.93763 0.68256 1.00000
  Mn3 Mn 0.43611 0.43611 0.19206 1.00000
  Mn4 Mn 0.93763 0.93763 0.68256 1.00000
  Mn5 Mn 0.18771 0.18771 0.43688 1.00000
  Mn6 Mn 0.68753 0.68753 0.93740 1.00000
  Mn7 Mn 0.43611 0.93572 0.19206 1.00000
  Mn8 Mn 0.93763 0.44219 0.68256 1.00000
  Al1 Al 0.87450 0.87450 0.37651 1.00000
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