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Sm3(Y4Er)2

Alexandria ALEX

Alex-ID: agm010224855 · Space group: P-1 (#2)

Basic Information

Formula
Sm3(Y4Er)2
Alex-ID
agm010224855
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.95
ų
Cell a
6.1904
Å
Cell b
6.1937
Å
Cell c
11.3022
Å
α angle
89.90
°
β angle
100.52
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Y4Er)2
Sm
3.00 · 23.1%
Y
8.00 · 61.5%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-74.7002
eV
Raw total energy
-74.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1571
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C8_147_spg12

Decomposition

SmY2 YEr5 Y5Er

Computed at

2024-05-10 21:42:45.812740

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: agm010224855).

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 agm010224855
data_agm010224855
_cell_length_a     6.19040
_cell_length_b     6.19367
_cell_length_c     11.30218
_cell_angle_alpha  89.90234
_cell_angle_beta   100.51809
_cell_angle_gamma  99.56727
_cell_volume       419.94954
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.22976 0.53788 0.92276 1.00000
  Sm3 Sm 0.77024 0.46212 0.07724 1.00000
  Y1 Y 0.53857 0.92376 0.15573 1.00000
  Y2 Y 0.46143 0.07624 0.84427 1.00000
  Y3 Y 0.07664 0.84766 0.31018 1.00000
  Y4 Y 0.92336 0.15234 0.68982 1.00000
  Y5 Y 0.69218 0.61309 0.76688 1.00000
  Y6 Y 0.15519 0.69249 0.61369 1.00000
  Y7 Y 0.84481 0.30751 0.38631 1.00000
  Y8 Y 0.30782 0.38691 0.23312 1.00000
  Er1 Er 0.38575 0.23102 0.53750 1.00000
  Er2 Er 0.61425 0.76898 0.46250 1.00000
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