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Hf(MnRu)2

Alexandria ALEX

Alex-ID: agm002996907 · Space group: P4/mbm (#127)

Basic Information

Formula
Hf(MnRu)2
Alex-ID
agm002996907
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
143.44
ų
Cell a
7.2455
Å
Cell b
7.2455
Å
Cell c
2.7324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(MnRu)2
Ru
4.00 · 40.0%
Mn
4.00 · 40.0%
Hf
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3826
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-93.1171
eV
Raw total energy
-93.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3614
Total magnetisation
3.1335
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

MnRu3 Mn HfRu

Computed at

2017-07-08 18:31:39

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: agm002996907).

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 agm002996907
data_agm002996907
_cell_length_a     7.24549
_cell_length_b     7.24549
_cell_length_c     2.73237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.44140
_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
  Ru1 Ru 0.37138 0.87138 0.00000 1.00000
  Ru2 Ru 0.87138 0.62862 0.00000 1.00000
  Ru3 Ru 0.62862 0.12862 0.00000 1.00000
  Ru4 Ru 0.12862 0.37138 0.00000 1.00000
  Mn1 Mn 0.16838 0.66838 0.50000 1.00000
  Mn2 Mn 0.66838 0.83162 0.50000 1.00000
  Mn3 Mn 0.83162 0.33162 0.50000 1.00000
  Mn4 Mn 0.33162 0.16838 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
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