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Er6TmHg2

Alexandria ALEX

Alex-ID: agm003504635 · Space group: C2/m (#12)

Basic Information

Formula
Er6TmHg2
Alex-ID
agm003504635
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.88
ų
Cell a
3.6868
Å
Cell b
6.4884
Å
Cell c
11.4790
Å
α angle
75.67
°
β angle
80.76
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TmHg2
Er
6.00 · 66.7%
Tm
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.1911
eV/atom
Corrected total energy
-34.2900
eV
Raw total energy
-34.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Er2Tm Er2Hg

Computed at

2022-02-24 12:39:09.838288

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: agm003504635).

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 agm003504635
data_agm003504635
_cell_length_a     3.68685
_cell_length_b     6.48838
_cell_length_c     11.47901
_cell_angle_alpha  75.66717
_cell_angle_beta   80.75881
_cell_angle_gamma  73.49425
_cell_volume       253.87938
_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
  Er1 Er 0.68764 0.50136 0.12335 1.00000
  Er2 Er 0.31236 0.49864 0.87665 1.00000
  Er3 Er 0.31249 0.79047 0.58456 1.00000
  Er4 Er 0.98444 0.69373 0.33740 1.00000
  Er5 Er 0.01556 0.30627 0.66260 1.00000
  Er6 Er 0.68751 0.20953 0.41544 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.35666 0.08197 0.20470 1.00000
  Hg2 Hg 0.64334 0.91803 0.79530 1.00000
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