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YEr2TmHg4

Alexandria ALEX

Alex-ID: agm024779010 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YEr2TmHg4
Alex-ID
agm024779010
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.89
ų
Cell a
9.0587
Å
Cell b
9.0587
Å
Cell c
9.0587
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2TmHg4
Y
1.00 · 12.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-25.1346
eV
Raw total energy
-25.1346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

Y4ErHg5 Y2TmHg3 Er2TmHg3

Computed at

2024-12-24 23:00:40

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: agm024779010).

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 agm024779010
data_agm024779010
_cell_length_a     9.05868
_cell_length_b     9.05868
_cell_length_c     9.05868
_cell_angle_alpha  33.51824
_cell_angle_beta   33.51824
_cell_angle_gamma  33.51824
_cell_volume       201.88621
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24951 0.24951 0.24951 1.00000
  Er2 Er 0.75049 0.75049 0.75049 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87425 0.87425 0.87425 1.00000
  Hg2 Hg 0.62414 0.62414 0.62414 1.00000
  Hg3 Hg 0.12575 0.12575 0.12575 1.00000
  Hg4 Hg 0.37586 0.37586 0.37586 1.00000
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