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Sm(Tm4Sc)2

Alexandria ALEX

Alex-ID: agm005991499 · Space group: Immm (#71)

Basic Information

Formula
Sm(Tm4Sc)2
Alex-ID
agm005991499
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.93
ų
Cell a
5.2903
Å
Cell b
8.0308
Å
Cell c
9.1137
Å
α angle
116.14
°
β angle
106.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Tm4Sc)2
Sm
1.00 · 9.1%
Tm
8.00 · 72.7%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-51.7517
eV
Raw total energy
-51.7517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1391
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Sm2Tm7 SmTm15 Sc

Computed at

2023-09-29 22:45:04

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: agm005991499).

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 agm005991499
data_agm005991499
_cell_length_a     5.29026
_cell_length_b     8.03080
_cell_length_c     9.11375
_cell_angle_alpha  116.14074
_cell_angle_beta   106.87202
_cell_angle_gamma  90.00000
_cell_volume       328.92556
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.64339 0.84964 0.28677 1.00000
  Tm2 Tm 0.35663 0.56291 0.71325 1.00000
  Tm3 Tm 0.16382 0.16383 0.32764 1.00000
  Tm4 Tm 0.99999 0.29869 0.99998 1.00000
  Tm5 Tm 0.83618 0.83617 0.67236 1.00000
  Tm6 Tm 0.64337 0.43709 0.28675 1.00000
  Tm7 Tm 0.35661 0.15036 0.71323 1.00000
  Tm8 Tm 0.00001 0.70131 0.00002 1.00000
  Sc1 Sc 0.20034 0.70031 0.40068 1.00000
  Sc2 Sc 0.79966 0.29969 0.59932 1.00000
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