Navigation

HEAS Data Platform · Materials Science Database

Sm3TmHg

Alexandria ALEX

Alex-ID: agm005776481 · Space group: C2/m (#12)

Basic Information

Formula
Sm3TmHg
Alex-ID
agm005776481
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.71
ų
Cell a
3.5900
Å
Cell b
8.2650
Å
Cell c
11.1004
Å
α angle
106.23
°
β angle
99.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TmHg
Sm
6.00 · 60.0%
Tm
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-38.6789
eV
Raw total energy
-38.6789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
13.8649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

Sm2Hg Tm2Hg Sm

Computed at

2023-07-05 20:52:37.243935

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: agm005776481).

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 agm005776481
data_agm005776481
_cell_length_a     3.58996
_cell_length_b     8.26498
_cell_length_c     11.10044
_cell_angle_alpha  106.23338
_cell_angle_beta   99.30579
_cell_angle_gamma  90.00000
_cell_volume       311.71221
_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 0.01305 0.24397 0.02610 1.00000
  Sm2 Sm 0.98695 0.75603 0.97390 1.00000
  Sm3 Sm 0.37959 0.95326 0.75918 1.00000
  Sm4 Sm 0.62041 0.04674 0.24082 1.00000
  Sm5 Sm 0.17514 0.44907 0.35028 1.00000
  Sm6 Sm 0.82486 0.55093 0.64972 1.00000
  Tm1 Tm 0.73312 0.82108 0.46624 1.00000
  Tm2 Tm 0.26688 0.17892 0.53376 1.00000
  Hg1 Hg 0.58275 0.61125 0.16551 1.00000
  Hg2 Hg 0.41725 0.38875 0.83449 1.00000
Get direct link