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Sm2Tm6Sc5

Alexandria ALEX

Alex-ID: agm005657170 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm2Tm6Sc5
Alex-ID
agm005657170
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
752.67
ų
Cell a
3.4502
Å
Cell b
11.3191
Å
Cell c
19.2731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm6Sc5
Sm
4.00 · 15.4%
Tm
12.00 · 46.2%
Sc
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-132.7796
eV
Raw total energy
-132.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6209
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Sm2Tm7 SmTm2 Sc

Computed at

2023-06-20 20:42:48.622146

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: agm005657170).

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 agm005657170
data_agm005657170
_cell_length_a     3.45017
_cell_length_b     11.31913
_cell_length_c     19.27305
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       752.66981
_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 0.00000 0.34742 0.28319 1.00000
  Sm2 Sm 0.00000 0.65258 0.71681 1.00000
  Sm3 Sm 0.00000 0.84742 0.21681 1.00000
  Sm4 Sm 0.00000 0.15258 0.78319 1.00000
  Tm1 Tm 0.00000 0.08843 0.36655 1.00000
  Tm2 Tm 0.00000 0.91157 0.63345 1.00000
  Tm3 Tm 0.00000 0.58843 0.13345 1.00000
  Tm4 Tm 0.00000 0.41157 0.86655 1.00000
  Tm5 Tm 0.50000 0.32538 0.12120 1.00000
  Tm6 Tm 0.50000 0.67462 0.87880 1.00000
  Tm7 Tm 0.50000 0.82538 0.37880 1.00000
  Tm8 Tm 0.50000 0.17462 0.62120 1.00000
  Tm9 Tm 0.00000 0.55639 0.42029 1.00000
  Tm10 Tm 0.00000 0.44361 0.57971 1.00000
  Tm11 Tm 0.00000 0.05639 0.07971 1.00000
  Tm12 Tm 0.00000 0.94361 0.92029 1.00000
  Sc1 Sc 0.50000 0.30178 0.45090 1.00000
  Sc2 Sc 0.50000 0.69822 0.54910 1.00000
  Sc3 Sc 0.50000 0.80178 0.04910 1.00000
  Sc4 Sc 0.50000 0.19822 0.95090 1.00000
  Sc5 Sc 0.50000 0.60652 0.27775 1.00000
  Sc6 Sc 0.50000 0.39348 0.72225 1.00000
  Sc7 Sc 0.50000 0.10652 0.22225 1.00000
  Sc8 Sc 0.50000 0.89348 0.77775 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
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