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Hf7Mn3

Alexandria ALEX

Alex-ID: agm007805344 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Hf7Mn3
Alex-ID
agm007805344
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
379.30
ų
Cell a
8.8839
Å
Cell b
8.8839
Å
Cell c
5.5494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Mn3
Hf
14.00 · 70.0%
Mn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-194.2470
eV
Raw total energy
-194.2470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

HfMn2 Hf

Computed at

2024-03-07 01:03:36.185262

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: agm007805344).

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 agm007805344
data_agm007805344
_cell_length_a     8.88387
_cell_length_b     8.88387
_cell_length_c     5.54936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.29523
_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 0.66667 0.33333 0.13850 1.00000
  Hf2 Hf 0.33333 0.66667 0.63850 1.00000
  Hf3 Hf 0.26152 0.13076 0.90653 1.00000
  Hf4 Hf 0.86924 0.73848 0.90653 1.00000
  Hf5 Hf 0.86924 0.13076 0.90653 1.00000
  Hf6 Hf 0.73848 0.86924 0.40653 1.00000
  Hf7 Hf 0.13076 0.26152 0.40653 1.00000
  Hf8 Hf 0.13076 0.86924 0.40653 1.00000
  Hf9 Hf 0.07241 0.53620 0.13370 1.00000
  Hf10 Hf 0.46380 0.92759 0.13370 1.00000
  Hf11 Hf 0.46380 0.53620 0.13370 1.00000
  Hf12 Hf 0.92759 0.46380 0.63370 1.00000
  Hf13 Hf 0.53620 0.07241 0.63370 1.00000
  Hf14 Hf 0.53620 0.46380 0.63370 1.00000
  Mn1 Mn 0.63139 0.81570 0.88293 1.00000
  Mn2 Mn 0.18430 0.36861 0.88293 1.00000
  Mn3 Mn 0.18430 0.81570 0.88293 1.00000
  Mn4 Mn 0.36861 0.18430 0.38293 1.00000
  Mn5 Mn 0.81570 0.63139 0.38293 1.00000
  Mn6 Mn 0.81570 0.18430 0.38293 1.00000
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