Navigation

HEAS Data Platform · Materials Science Database

Ho2Er3Hg2

Alexandria ALEX

Alex-ID: agm009374348 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er3Hg2
Alex-ID
agm009374348
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.86
ų
Cell a
6.5918
Å
Cell b
6.5918
Å
Cell c
8.4779
Å
α angle
81.00
°
β angle
99.00
°
γ angle
147.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3Hg2
Ho
2.00 · 28.6%
Er
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-25.3296
eV
Raw total energy
-25.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3367
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C3_105_spg12

Decomposition

HoEr3Hg2 Ho3ErHg2 HoEr5

Computed at

2025-06-12 05:33:42

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: agm009374348).

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 agm009374348
data_agm009374348
_cell_length_a     6.59178
_cell_length_b     6.59178
_cell_length_c     8.47792
_cell_angle_alpha  80.99508
_cell_angle_beta   99.00492
_cell_angle_gamma  147.57841
_cell_volume       194.86278
_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 0.25530 0.74470 0.33415 1.00000
  Ho2 Ho 0.74470 0.25530 0.66585 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.12982 0.87018 0.94058 1.00000
  Er3 Er 0.87018 0.12982 0.05942 1.00000
  Hg1 Hg 0.55484 0.44516 0.23163 1.00000
  Hg2 Hg 0.44516 0.55484 0.76837 1.00000
Get direct link