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Sm2Tm5Sc4

Alexandria ALEX

Alex-ID: agm005678010 · Space group: P2/m (#10)

Basic Information

Formula
Sm2Tm5Sc4
Alex-ID
agm005678010
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
321.52
ų
Cell a
3.4458
Å
Cell b
8.3589
Å
Cell c
11.2652
Å
α angle
82.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm5Sc4
Sm
2.00 · 18.2%
Tm
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
0.1289
eV/atom
Corrected total energy
-55.7132
eV
Raw total energy
-55.7132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
18.9620
Total magnetisation
0.9920
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Sm2Tm7 SmTm2 Sc

Computed at

2023-06-22 13:21:12.193352

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: agm005678010).

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 agm005678010
data_agm005678010
_cell_length_a     3.44583
_cell_length_b     8.35887
_cell_length_c     11.26518
_cell_angle_alpha  82.26115
_cell_angle_beta   90.00014
_cell_angle_gamma  90.00012
_cell_volume       321.51856
_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 1.00000 0.94786 0.63868 1.00000
  Sm2 Sm 0.00000 0.05214 0.36132 1.00000
  Tm1 Tm 1.00000 0.45234 0.29939 1.00000
  Tm2 Tm 1.00000 0.84364 0.13474 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.15636 0.86526 1.00000
  Tm5 Tm 0.00000 0.54766 0.70061 1.00000
  Sc1 Sc 0.50000 0.29782 0.54713 1.00000
  Sc2 Sc 0.50000 0.80968 0.87988 1.00000
  Sc3 Sc 0.50000 0.70218 0.45287 1.00000
  Sc4 Sc 0.50000 0.19032 0.12012 1.00000
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