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Hf(Mn2Co)4

Alexandria ALEX

Alex-ID: agm098109830 · Space group: Pm (#6)

Basic Information

Formula
Hf(Mn2Co)4
Alex-ID
agm098109830
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
159.20
ų
Cell a
4.0191
Å
Cell b
6.7524
Å
Cell c
6.7627
Å
α angle
119.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Mn2Co)4
Hf
1.00 · 7.7%
Mn
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-110.9128
eV
Raw total energy
-110.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.2463
Total magnetisation
5.7675
μB

Additional Information

Prototype ID

AB4C8_1199_spg1

Decomposition

HfMnCo4 Mn

Computed at

2025-06-16 19:52:46

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: agm098109830).

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 agm098109830
data_agm098109830
_cell_length_a     4.01908
_cell_length_b     6.75239
_cell_length_c     6.76266
_cell_angle_alpha  119.83975
_cell_angle_beta   89.99932
_cell_angle_gamma  90.00046
_cell_volume       159.19563
_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 0.65381 0.07521 0.92365 1.00000
  Mn1 Mn 0.65384 0.75675 0.06093 1.00000
  Mn2 Mn 0.65386 0.52789 0.23707 1.00000
  Mn3 Mn 0.65385 0.38615 0.78201 1.00000
  Mn4 Mn 0.65387 0.62175 0.60673 1.00000
  Mn5 Mn 0.65384 0.21409 0.37036 1.00000
  Mn6 Mn 0.15385 0.79590 0.51471 1.00000
  Mn7 Mn 0.15384 0.65649 0.80110 1.00000
  Mn8 Mn 0.15385 0.20990 0.62498 1.00000
  Co1 Co 0.15384 0.94878 0.22317 1.00000
  Co2 Co 0.15386 0.48956 0.04263 1.00000
  Co3 Co 0.15385 0.37371 0.33948 1.00000
  Co4 Co 0.65386 0.94382 0.47319 1.00000
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