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Ho2Ag3Hg2

Alexandria ALEX

Alex-ID: agm009529053 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Ag3Hg2
Alex-ID
agm009529053
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.83
ų
Cell a
5.4803
Å
Cell b
5.4803
Å
Cell c
7.7975
Å
α angle
86.59
°
β angle
86.59
°
γ angle
41.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ag3Hg2
Ho
2.00 · 28.6%
Ag
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-20.0903
eV
Raw total energy
-20.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

HoAg2 HoAgHg2

Computed at

2024-03-22 00:48:19.864276

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: agm009529053).

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 agm009529053
data_agm009529053
_cell_length_a     5.48028
_cell_length_b     5.48028
_cell_length_c     7.79753
_cell_angle_alpha  86.58842
_cell_angle_beta   86.58842
_cell_angle_gamma  41.81648
_cell_volume       155.82605
_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 0.58803 0.58803 0.77331 1.00000
  Ho2 Ho 0.41197 0.41197 0.22669 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.69924 0.69924 0.38179 1.00000
  Ag3 Ag 0.30076 0.30076 0.61821 1.00000
  Hg1 Hg 0.86438 0.86438 0.90542 1.00000
  Hg2 Hg 0.13562 0.13562 0.09458 1.00000
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