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Ho3(ZnHg2)2

Alexandria ALEX

Alex-ID: agm003339799 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(ZnHg2)2
Alex-ID
agm003339799
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.22
ų
Cell a
4.7775
Å
Cell b
5.9018
Å
Cell c
8.9042
Å
α angle
114.69
°
β angle
90.00
°
γ angle
113.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ZnHg2)2
Ho
3.00 · 33.3%
Zn
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3703
eV/atom
Corrected total energy
-21.0689
eV
Raw total energy
-21.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7109
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

HoZn3 HoHg2 Ho3Hg5

Computed at

2022-01-30 07:24:21.143145

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: agm003339799).

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 agm003339799
data_agm003339799
_cell_length_a     4.77752
_cell_length_b     5.90177
_cell_length_c     8.90420
_cell_angle_alpha  114.69460
_cell_angle_beta   90.00000
_cell_angle_gamma  113.87568
_cell_volume       204.21552
_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 0.66309 0.32618 0.66823 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33691 0.67382 0.33177 1.00000
  Zn1 Zn 0.61140 0.22280 0.28359 1.00000
  Zn2 Zn 0.38860 0.77720 0.71641 1.00000
  Hg1 Hg 0.70752 0.41504 0.05489 1.00000
  Hg2 Hg 0.29248 0.58496 0.94511 1.00000
  Hg3 Hg 0.92979 0.85958 0.60628 1.00000
  Hg4 Hg 0.07021 0.14042 0.39372 1.00000
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