Navigation

HEAS Data Platform · Materials Science Database

Hf8Mn2Bi4Pd

Alexandria ALEX

Alex-ID: agm020152017 · Space group: I-42m (#121)

Basic Information

Formula
Hf8Mn2Bi4Pd
Alex-ID
agm020152017
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
331.29
ų
Cell a
5.4330
Å
Cell b
8.2668
Å
Cell c
8.2675
Å
α angle
83.82
°
β angle
109.16
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Mn2Bi4Pd
Hf
8.00 · 53.3%
Mn
2.00 · 13.3%
Bi
4.00 · 26.7%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.2963
eV/atom
Corrected total energy
-123.1280
eV
Raw total energy
-123.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.6622
Total magnetisation
1.6801
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

HfMn2 Hf4MnBi2 HfPd3 Bi

Computed at

2024-12-22 10:21:25

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: agm020152017).

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 agm020152017
data_agm020152017
_cell_length_a     5.43301
_cell_length_b     8.26684
_cell_length_c     8.26746
_cell_angle_alpha  83.82073
_cell_angle_beta   109.16349
_cell_angle_gamma  109.17344
_cell_volume       331.29029
_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 0.05317 0.22921 0.38417 1.00000
  Hf2 Hf 0.43996 0.77078 0.61591 1.00000
  Hf3 Hf 0.94679 0.61582 0.77079 1.00000
  Hf4 Hf 0.56009 0.38409 0.22921 1.00000
  Hf5 Hf 0.17601 0.61576 0.22932 1.00000
  Hf6 Hf 0.33097 0.38410 0.77082 1.00000
  Hf7 Hf 0.66892 0.22917 0.61591 1.00000
  Hf8 Hf 0.82415 0.77065 0.38426 1.00000
  Mn1 Mn 0.00004 0.49996 0.50005 1.00000
  Mn2 Mn 0.50003 0.49999 0.50003 1.00000
  Bi1 Bi 0.63394 0.70665 0.00011 1.00000
  Bi2 Bi 0.92805 0.29346 0.00001 1.00000
  Bi3 Bi 0.36620 0.99991 0.29344 1.00000
  Bi4 Bi 0.07181 1.00000 0.70650 1.00000
  Pd1 Pd 0.49987 0.00046 0.99948 1.00000
Get direct link