Navigation

HEAS Data Platform · Materials Science Database

Sm2Tm7Sc3

Alexandria ALEX

Alex-ID: agm101217482 · Space group: R32 (#155)

Basic Information

Formula
Sm2Tm7Sc3
Alex-ID
agm101217482
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
353.61
ų
Cell a
6.1029
Å
Cell b
6.1029
Å
Cell c
11.5145
Å
α angle
74.64
°
β angle
105.36
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm7Sc3
Sm
2.00 · 16.7%
Tm
7.00 · 58.3%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-59.5050
eV
Raw total energy
-59.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
20.8895
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C7_801_spg1

Decomposition

Sm2Tm7 Sc

Computed at

2025-05-17 12:08:52

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: agm101217482).

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 agm101217482
data_agm101217482
_cell_length_a     6.10290
_cell_length_b     6.10290
_cell_length_c     11.51446
_cell_angle_alpha  74.63655
_cell_angle_beta   105.36345
_cell_angle_gamma  119.99646
_cell_volume       353.60870
_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 0.33400 0.66654 0.50126 1.00000
  Sm2 Sm 0.66654 0.33400 0.49874 1.00000
  Tm1 Tm 0.50035 0.50035 0.00000 1.00000
  Tm2 Tm 0.08247 0.58505 0.75594 1.00000
  Tm3 Tm 0.75865 0.91806 0.75598 1.00000
  Tm4 Tm 0.41539 0.24183 0.75596 1.00000
  Tm5 Tm 0.91806 0.75865 0.24402 1.00000
  Tm6 Tm 0.24183 0.41539 0.24404 1.00000
  Tm7 Tm 0.58505 0.08247 0.24406 1.00000
  Sc1 Sc 0.00026 0.00026 0.50000 1.00000
  Sc2 Sc 0.16735 0.83333 0.00098 1.00000
  Sc3 Sc 0.83333 0.16735 0.99902 1.00000
Get direct link