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Hf3ZrMn8

Alexandria ALEX

Alex-ID: agm005991808 · Space group: R3m (#160)

Basic Information

Formula
Hf3ZrMn8
Alex-ID
agm005991808
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
170.69
ų
Cell a
4.9420
Å
Cell b
4.9420
Å
Cell c
8.5594
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrMn8
Hf
3.00 · 25.0%
Zr
1.00 · 8.3%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2347
eV/atom
Corrected total energy
-114.5819
eV
Raw total energy
-114.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8104
Total magnetisation
6.0363
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ZrMn2 HfMn2

Computed at

2023-09-08 11:12:40.312501

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: agm005991808).

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 agm005991808
data_agm005991808
_cell_length_a     4.94203
_cell_length_b     4.94203
_cell_length_c     8.55938
_cell_angle_alpha  73.22041
_cell_angle_beta   73.22041
_cell_angle_gamma  60.00000
_cell_volume       170.68878
_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 0.37501 0.37501 0.87498 1.00000
  Hf2 Hf 0.00017 0.00017 0.99950 1.00000
  Hf3 Hf 0.49989 0.49989 0.50034 1.00000
  Zr1 Zr 0.87493 0.87493 0.37521 1.00000
  Mn1 Mn 0.93845 0.43773 0.18608 1.00000
  Mn2 Mn 0.43617 0.93751 0.68882 1.00000
  Mn3 Mn 0.43773 0.43773 0.18608 1.00000
  Mn4 Mn 0.93751 0.93751 0.68882 1.00000
  Mn5 Mn 0.18743 0.18743 0.43771 1.00000
  Mn6 Mn 0.68748 0.68748 0.93757 1.00000
  Mn7 Mn 0.43773 0.93845 0.18608 1.00000
  Mn8 Mn 0.93751 0.43617 0.68882 1.00000
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