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Hf2Zr5Mn2

Alexandria ALEX

Alex-ID: agm009236501 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Zr5Mn2
Alex-ID
agm009236501
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.35
ų
Cell a
7.6427
Å
Cell b
7.6427
Å
Cell c
8.0004
Å
α angle
67.74
°
β angle
67.74
°
γ angle
24.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr5Mn2
Hf
2.00 · 22.2%
Zr
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-81.1323
eV
Raw total energy
-81.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.7806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

HfZr2 Zr HfMn2

Computed at

2024-03-17 12:52:14.586738

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: agm009236501).

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 agm009236501
data_agm009236501
_cell_length_a     7.64273
_cell_length_b     7.64273
_cell_length_c     8.00041
_cell_angle_alpha  67.74143
_cell_angle_beta   67.74143
_cell_angle_gamma  24.60401
_cell_volume       179.34702
_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 0.44667 0.44667 0.86943 1.00000
  Hf2 Hf 0.55333 0.55333 0.13057 1.00000
  Zr1 Zr 0.34308 0.34308 0.43678 1.00000
  Zr2 Zr 0.65692 0.65692 0.56322 1.00000
  Zr3 Zr 0.22892 0.22892 0.17593 1.00000
  Zr4 Zr 0.77108 0.77108 0.82407 1.00000
  Zr5 Zr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.11063 0.11063 0.84819 1.00000
  Mn2 Mn 0.88937 0.88937 0.15181 1.00000
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