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Hf3Zr2Mn

Alexandria ALEX

Alex-ID: agm005672142 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3Zr2Mn
Alex-ID
agm005672142
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.64
ų
Cell a
3.2758
Å
Cell b
5.8999
Å
Cell c
8.6970
Å
α angle
116.29
°
β angle
112.03
°
γ angle
56.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr2Mn
Hf
3.00 · 50.0%
Zr
2.00 · 33.3%
Mn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.0349
eV/atom
Corrected total energy
-56.3356
eV
Raw total energy
-56.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

HfZr2 Hf HfMn2

Computed at

2023-08-22 20:04:29.140297

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: agm005672142).

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 agm005672142
data_agm005672142
_cell_length_a     3.27584
_cell_length_b     5.89992
_cell_length_c     8.69697
_cell_angle_alpha  116.28908
_cell_angle_beta   112.02734
_cell_angle_gamma  56.42121
_cell_volume       123.63576
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.87024 0.87005 0.73978 1.00000
  Hf3 Hf 0.12976 0.12995 0.26022 1.00000
  Zr1 Zr 0.81748 0.31686 0.63313 1.00000
  Zr2 Zr 0.18252 0.68314 0.36687 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
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