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Sm3TmHg2

Alexandria ALEX

Alex-ID: agm003423973 · Space group: Ibam (#72)

Basic Information

Formula
Sm3TmHg2
Alex-ID
agm003423973
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
399.59
ų
Cell a
7.2060
Å
Cell b
7.5458
Å
Cell c
9.0123
Å
α angle
114.75
°
β angle
113.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TmHg2
Sm
6.00 · 50.0%
Tm
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
-0.0550
eV/atom
Corrected total energy
-39.3879
eV
Raw total energy
-39.3879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
14.3585
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_1432_spg72

Decomposition

Sm2Hg Tm2Hg

Computed at

2022-02-14 17:57:13.155044

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: agm003423973).

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 agm003423973
data_agm003423973
_cell_length_a     7.20596
_cell_length_b     7.54581
_cell_length_c     9.01225
_cell_angle_alpha  114.74886
_cell_angle_beta   113.56485
_cell_angle_gamma  90.00000
_cell_volume       399.58787
_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 0.50000 0.25000 0.00000 1.00000
  Sm2 Sm 0.50000 0.75000 0.00000 1.00000
  Sm3 Sm 0.77250 0.02250 0.54499 1.00000
  Sm4 Sm 0.22750 0.47750 0.45501 1.00000
  Sm5 Sm 0.22750 0.97750 0.45501 1.00000
  Sm6 Sm 0.77250 0.52250 0.54499 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.56625 0.36260 0.72520 1.00000
  Hg2 Hg 0.84105 0.13740 0.27480 1.00000
  Hg3 Hg 0.15895 0.86260 0.72520 1.00000
  Hg4 Hg 0.43375 0.63740 0.27480 1.00000
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