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HEAS Data Platform · Materials Science Database

SmTm14Sc

Alexandria ALEX

Alex-ID: agm005776322 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
SmTm14Sc
Alex-ID
agm005776322
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
481.73
ų
Cell a
6.8033
Å
Cell b
6.8033
Å
Cell c
10.8628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm14Sc
Sm
1.00 · 6.3%
Tm
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0725
eV/atom
Corrected total energy
-72.4969
eV
Raw total energy
-72.4969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
30.5355
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

ABC14_10_spg38

Decomposition

Sm2Tm7 SmTm15 Sc

Computed at

2023-07-19 03:46:33.219597

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: agm005776322).

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 agm005776322
data_agm005776322
_cell_length_a     6.80328
_cell_length_b     6.80328
_cell_length_c     10.86285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.63829
_cell_volume       481.73138
_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 0.69660 0.30340 0.50000 1.00000
  Tm1 Tm 0.10987 0.89013 0.00000 1.00000
  Tm2 Tm 0.55742 0.44258 0.00000 1.00000
  Tm3 Tm 0.20811 0.38528 0.50000 1.00000
  Tm4 Tm 0.04173 0.36671 0.00000 1.00000
  Tm5 Tm 0.61472 0.79189 0.50000 1.00000
  Tm6 Tm 0.63329 0.95827 0.00000 1.00000
  Tm7 Tm 0.41497 0.16460 0.74858 1.00000
  Tm8 Tm 0.41497 0.16460 0.25142 1.00000
  Tm9 Tm 0.83540 0.58503 0.74858 1.00000
  Tm10 Tm 0.83540 0.58503 0.25142 1.00000
  Tm11 Tm 0.34391 0.65609 0.76952 1.00000
  Tm12 Tm 0.34391 0.65609 0.23048 1.00000
  Tm13 Tm 0.90601 0.09399 0.73137 1.00000
  Tm14 Tm 0.90601 0.09399 0.26863 1.00000
  Sc1 Sc 0.13765 0.86235 0.50000 1.00000
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