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Ho3(ZnHg)4

Alexandria ALEX

Alex-ID: agm003380928 · Space group: Immm (#71)

Basic Information

Formula
Ho3(ZnHg)4
Alex-ID
agm003380928
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.68
ų
Cell a
3.5423
Å
Cell b
4.6708
Å
Cell c
14.6563
Å
α angle
80.95
°
β angle
83.08
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ZnHg)4
Ho
3.00 · 27.3%
Zn
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.2919
eV/atom
Corrected total energy
-23.5032
eV
Raw total energy
-23.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

HoZn3 HoHg2 HoHg3

Computed at

2022-02-09 08:05:20.422533

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: agm003380928).

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 agm003380928
data_agm003380928
_cell_length_a     3.54231
_cell_length_b     4.67079
_cell_length_c     14.65635
_cell_angle_alpha  80.94504
_cell_angle_beta   83.07566
_cell_angle_gamma  90.03352
_cell_volume       237.67862
_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
  Ho1 Ho 0.14334 0.64370 0.71310 1.00000
  Ho2 Ho 0.85669 0.35633 0.28689 1.00000
  Ho3 Ho 0.00003 0.00002 0.99998 1.00000
  Zn1 Zn 0.59398 0.09344 0.81275 1.00000
  Zn2 Zn 0.26229 0.26254 0.47544 1.00000
  Zn3 Zn 0.73773 0.73747 0.52458 1.00000
  Zn4 Zn 0.40604 0.90658 0.18726 1.00000
  Hg1 Hg 0.55190 0.55033 0.89937 1.00000
  Hg2 Hg 0.44814 0.44970 0.10063 1.00000
  Hg3 Hg 0.31432 0.81352 0.37313 1.00000
  Hg4 Hg 0.68570 0.18650 0.62688 1.00000
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