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Hf2(ZrMn)3

Alexandria ALEX

Alex-ID: agm009656572 · Space group: Immm (#71)

Basic Information

Formula
Hf2(ZrMn)3
Alex-ID
agm009656572
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.92
ų
Cell a
9.6786
Å
Cell b
9.6786
Å
Cell c
9.6786
Å
α angle
160.81
°
β angle
151.31
°
γ angle
34.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(ZrMn)3
Hf
2.00 · 25.0%
Zr
3.00 · 37.5%
Mn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.0228
eV/atom
Corrected total energy
-73.2422
eV
Raw total energy
-73.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.1800
Total magnetisation
0.5370
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

HfZr2 Zr HfMn2

Computed at

2024-06-24 11:46:52.578058

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: agm009656572).

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 agm009656572
data_agm009656572
_cell_length_a     9.67859
_cell_length_b     9.67859
_cell_length_c     9.67859
_cell_angle_alpha  160.81011
_cell_angle_beta   151.31231
_cell_angle_gamma  34.74630
_cell_volume       142.92341
_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 0.77237 0.27237 0.50000 1.00000
  Hf2 Hf 0.22763 0.72763 0.50000 1.00000
  Zr1 Zr 0.38480 0.38480 0.00000 1.00000
  Zr2 Zr 0.61520 0.61520 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.88213 0.88213 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.11787 0.11787 0.00000 1.00000
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