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Hf(Mn3Cr)2

Alexandria ALEX

Alex-ID: agm005758876 · Space group: Immm (#71)

Basic Information

Formula
Hf(Mn3Cr)2
Alex-ID
agm005758876
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.34
ų
Cell a
2.7487
Å
Cell b
7.1696
Å
Cell c
7.1696
Å
α angle
54.47
°
β angle
79.06
°
γ angle
79.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Mn3Cr)2
Hf
1.00 · 11.1%
Mn
6.00 · 66.7%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3826
eV/atom
Formation energy
0.2927
eV/atom
Corrected total energy
-81.5830
eV
Raw total energy
-81.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.6395
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

MnCr15 HfMn2 Mn

Computed at

2023-07-06 22:34:47.539377

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: agm005758876).

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 agm005758876
data_agm005758876
_cell_length_a     2.74874
_cell_length_b     7.16961
_cell_length_c     7.16961
_cell_angle_alpha  54.47052
_cell_angle_beta   79.05726
_cell_angle_gamma  79.05727
_cell_volume       112.33634
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.31747 0.01231 0.35374 1.00000
  Mn2 Mn 0.68253 0.98769 0.64626 1.00000
  Mn3 Mn 0.68253 0.64626 0.98769 1.00000
  Mn4 Mn 0.50000 0.34141 0.65859 1.00000
  Mn5 Mn 0.50000 0.65859 0.34141 1.00000
  Mn6 Mn 0.31747 0.35374 0.01231 1.00000
  Cr1 Cr 0.14181 0.35641 0.35641 1.00000
  Cr2 Cr 0.85819 0.64359 0.64359 1.00000
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