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Sm2TmHg4

Alexandria ALEX

Alex-ID: agm003465664 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2TmHg4
Alex-ID
agm003465664
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.08
ų
Cell a
5.5794
Å
Cell b
5.5794
Å
Cell c
8.6914
Å
α angle
108.72
°
β angle
108.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TmHg4
Sm
2.00 · 28.6%
Tm
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4439
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-15.2956
eV
Raw total energy
-15.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Sm3Hg4 Sm3Hg5 TmHg

Computed at

2022-02-19 20:36:17.757835

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: agm003465664).

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 agm003465664
data_agm003465664
_cell_length_a     5.57944
_cell_length_b     5.57944
_cell_length_c     8.69142
_cell_angle_alpha  108.72185
_cell_angle_beta   108.72185
_cell_angle_gamma  90.00000
_cell_volume       241.08436
_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 0.60630 0.60630 0.21259 1.00000
  Sm2 Sm 0.39370 0.39370 0.78741 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80698 0.80698 0.61395 1.00000
  Hg2 Hg 0.19302 0.19302 0.38605 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
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