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Hf4Be2Hg5

Alexandria ALEX

Alex-ID: agm005679985 · Space group: P2/m (#10)

Basic Information

Formula
Hf4Be2Hg5
Alex-ID
agm005679985
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
212.98
ų
Cell a
3.2700
Å
Cell b
7.4185
Å
Cell c
8.7983
Å
α angle
93.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Be2Hg5
Hf
4.00 · 36.4%
Be
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-49.0964
eV
Raw total energy
-49.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.8794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Hf2Be2Hg Hg Hf2Hg

Computed at

2023-06-21 10:00:52.726192

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: agm005679985).

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 agm005679985
data_agm005679985
_cell_length_a     3.27001
_cell_length_b     7.41850
_cell_length_c     8.79834
_cell_angle_alpha  93.75233
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.97778
_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 0.78472 0.56304 1.00000
  Hf2 Hf 0.50000 0.18199 0.83894 1.00000
  Hf3 Hf 0.50000 0.21528 0.43696 1.00000
  Hf4 Hf 0.50000 0.81801 0.16106 1.00000
  Be1 Be 0.00000 0.05807 0.61933 1.00000
  Be2 Be 0.00000 0.94193 0.38067 1.00000
  Hg1 Hg 0.00000 0.55053 0.33601 1.00000
  Hg2 Hg 0.00000 0.14941 0.14196 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.85059 0.85804 1.00000
  Hg5 Hg 0.00000 0.44947 0.66399 1.00000
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