Navigation

HEAS Data Platform · Materials Science Database

SmEr2(TmHg)2

Alexandria ALEX

Alex-ID: agm024209044 · Space group: C2/m (#12)

Basic Information

Formula
SmEr2(TmHg)2
Alex-ID
agm024209044
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.69
ų
Cell a
6.6244
Å
Cell b
6.6244
Å
Cell c
8.5140
Å
α angle
80.54
°
β angle
99.46
°
γ angle
147.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2(TmHg)2
Sm
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-25.2269
eV
Raw total energy
-25.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4748
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

ErTmHg Sm

Computed at

2025-06-28 00:45:01

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: agm024209044).

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 agm024209044
data_agm024209044
_cell_length_a     6.62440
_cell_length_b     6.62440
_cell_length_c     8.51399
_cell_angle_alpha  80.53894
_cell_angle_beta   99.46106
_cell_angle_gamma  147.70122
_cell_volume       196.69122
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25587 0.74413 0.83396 1.00000
  Er2 Er 0.74413 0.25587 0.16604 1.00000
  Tm1 Tm 0.86884 0.13116 0.56146 1.00000
  Tm2 Tm 0.13116 0.86884 0.43854 1.00000
  Hg1 Hg 0.44214 0.55786 0.28086 1.00000
  Hg2 Hg 0.55786 0.44214 0.71914 1.00000
Get direct link