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Hf4Mn2H

Alexandria ALEX

Alex-ID: agm006573604 · Space group: C2/m (#12)

Basic Information

Formula
Hf4Mn2H
Alex-ID
agm006573604
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.57
ų
Cell a
7.1001
Å
Cell b
7.1001
Å
Cell c
5.2501
Å
α angle
77.73
°
β angle
77.73
°
γ angle
26.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Mn2H
Hf
4.00 · 57.1%
Mn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-62.1384
eV
Raw total energy
-62.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

HfMn2 Hf HfH

Computed at

2024-03-01 19:07:10.043824

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: agm006573604).

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 agm006573604
data_agm006573604
_cell_length_a     7.10007
_cell_length_b     7.10007
_cell_length_c     5.25012
_cell_angle_alpha  77.73255
_cell_angle_beta   77.73255
_cell_angle_gamma  26.33338
_cell_volume       114.57375
_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 0.85057 0.85057 0.84916 1.00000
  Hf2 Hf 0.14943 0.14943 0.15084 1.00000
  Hf3 Hf 0.56397 0.56397 0.70727 1.00000
  Hf4 Hf 0.43603 0.43603 0.29273 1.00000
  Mn1 Mn 0.77226 0.77226 0.37285 1.00000
  Mn2 Mn 0.22774 0.22774 0.62715 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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