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SmYTm5

Alexandria ALEX

Alex-ID: agm003757643 · Space group: Imm2 (#44)

Basic Information

Formula
SmYTm5
Alex-ID
agm003757643
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
283.62
ų
Cell a
6.1389
Å
Cell b
7.9450
Å
Cell c
7.6823
Å
α angle
121.14
°
β angle
113.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYTm5
Sm
1.00 · 14.3%
Y
1.00 · 14.3%
Tm
5.00 · 71.4%

Energy & Stability

Energy above hull
1.0255
eV/atom
Formation energy
1.0195
eV/atom
Corrected total energy
-26.4079
eV
Raw total energy
-26.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_348_spg44

Decomposition

Sm2Tm7 YTm2 SmTm2

Computed at

2022-04-24 15:12:22.078704

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: agm003757643).

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 agm003757643
data_agm003757643
_cell_length_a     6.13891
_cell_length_b     7.94499
_cell_length_c     7.68226
_cell_angle_alpha  121.13794
_cell_angle_beta   113.55014
_cell_angle_gamma  90.00000
_cell_volume       283.62084
_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 0.69809 0.50000 1.00000 1.00000
  Y1 Y 0.93729 1.00000 1.00000 1.00000
  Tm1 Tm 0.18498 0.25765 0.51529 1.00000
  Tm2 Tm 0.17240 0.50000 0.00000 1.00000
  Tm3 Tm 0.66969 0.74235 0.48471 1.00000
  Tm4 Tm 0.43413 0.17990 1.00000 1.00000
  Tm5 Tm 0.43413 0.82010 0.00000 1.00000
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