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Sm4Tm3Sc

Alexandria ALEX

Alex-ID: agm003552015 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Sm4Tm3Sc
Alex-ID
agm003552015
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
503.81
ų
Cell a
6.2086
Å
Cell b
7.2080
Å
Cell c
11.2579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tm3Sc
Sm
8.00 · 50.0%
Tm
6.00 · 37.5%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-76.7305
eV
Raw total energy
-76.7305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
29.7211
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Sm SmTm2 Sc

Computed at

2022-03-23 01:40:00.308674

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: agm003552015).

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 agm003552015
data_agm003552015
_cell_length_a     6.20857
_cell_length_b     7.20803
_cell_length_c     11.25791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.80886
_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 0.15279 0.86965 0.00000 1.00000
  Sm2 Sm 0.63909 0.12930 0.00000 1.00000
  Sm3 Sm 0.98533 0.13053 0.24424 1.00000
  Sm4 Sm 0.48533 0.86947 0.25576 1.00000
  Sm5 Sm 0.13909 0.87070 0.50000 1.00000
  Sm6 Sm 0.65279 0.13035 0.50000 1.00000
  Sm7 Sm 0.48533 0.86947 0.74424 1.00000
  Sm8 Sm 0.98533 0.13053 0.75576 1.00000
  Tm1 Tm 0.64857 0.62052 0.00000 1.00000
  Tm2 Tm 0.97885 0.61923 0.24945 1.00000
  Tm3 Tm 0.47885 0.38077 0.25055 1.00000
  Tm4 Tm 0.14857 0.37948 0.50000 1.00000
  Tm5 Tm 0.47885 0.38077 0.74945 1.00000
  Tm6 Tm 0.97885 0.61923 0.75055 1.00000
  Sc1 Sc 0.14646 0.38290 0.00000 1.00000
  Sc2 Sc 0.64646 0.61710 0.50000 1.00000
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