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Sm5YTmSc2

Alexandria ALEX

Alex-ID: agm005152633 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm5YTmSc2
Alex-ID
agm005152633
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
577.84
ų
Cell a
5.5106
Å
Cell b
10.3943
Å
Cell c
10.4624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5YTmSc2
Sm
10.00 · 55.6%
Y
2.00 · 11.1%
Tm
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
0.1770
eV/atom
Corrected total energy
-91.2451
eV
Raw total energy
-91.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
30.6210
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm2Y Sm Sc SmTm2

Computed at

2023-01-19 13:54:05.014369

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: agm005152633).

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 agm005152633
data_agm005152633
_cell_length_a     5.51063
_cell_length_b     10.39428
_cell_length_c     10.46238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37171
_cell_volume       577.83714
_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 0.38306 0.76612 0.02230 1.00000
  Sm2 Sm 0.72349 0.44698 0.81518 1.00000
  Sm3 Sm 0.48116 0.96232 0.74234 1.00000
  Sm4 Sm 0.30113 0.60226 0.71059 1.00000
  Sm5 Sm 0.98768 0.97536 0.51584 1.00000
  Sm6 Sm 0.61694 0.23388 0.52230 1.00000
  Sm7 Sm 0.27651 0.55302 0.31518 1.00000
  Sm8 Sm 0.51884 0.03768 0.24234 1.00000
  Sm9 Sm 0.69887 0.39774 0.21059 1.00000
  Sm10 Sm 0.01232 0.02464 0.01584 1.00000
  Y1 Y 0.80614 0.61229 0.51417 1.00000
  Y2 Y 0.19386 0.38771 0.01417 1.00000
  Tm1 Tm 0.59149 0.18297 0.95528 1.00000
  Tm2 Tm 0.40851 0.81703 0.45528 1.00000
  Sc1 Sc 0.88750 0.77501 0.80457 1.00000
  Sc2 Sc 0.11260 0.22520 0.74371 1.00000
  Sc3 Sc 0.11250 0.22499 0.30457 1.00000
  Sc4 Sc 0.88740 0.77480 0.24371 1.00000
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