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ErTm7Hg4

Alexandria ALEX

Alex-ID: agm003669769 · Space group: C2/m (#12)

Basic Information

Formula
ErTm7Hg4
Alex-ID
agm003669769
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.93
ų
Cell a
5.6227
Å
Cell b
8.8636
Å
Cell c
7.7388
Å
α angle
70.35
°
β angle
68.70
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm7Hg4
Er
1.00 · 8.3%
Tm
7.00 · 58.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2879
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-38.0064
eV
Raw total energy
-38.0064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.9527
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

ErTmHg Tm2Hg

Computed at

2022-04-08 22:23:10.096013

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: agm003669769).

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 agm003669769
data_agm003669769
_cell_length_a     5.62270
_cell_length_b     8.86358
_cell_length_c     7.73879
_cell_angle_alpha  70.34624
_cell_angle_beta   68.69820
_cell_angle_gamma  71.50753
_cell_volume       329.93345
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.79145 0.88459 0.53251 1.00000
  Tm2 Tm 0.20855 0.11541 0.46749 1.00000
  Tm3 Tm 0.06746 0.59355 0.27154 1.00000
  Tm4 Tm 0.93254 0.40645 0.72846 1.00000
  Tm5 Tm 0.26547 0.68717 0.78188 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.73453 0.31283 0.21812 1.00000
  Hg1 Hg 0.54695 0.27582 0.63028 1.00000
  Hg2 Hg 0.45305 0.72418 0.36972 1.00000
  Hg3 Hg 0.68879 0.66076 0.96167 1.00000
  Hg4 Hg 0.31121 0.33924 0.03833 1.00000
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