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Sm2Er9Lu

Alexandria ALEX

Alex-ID: agm101985474 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Sm2Er9Lu
Alex-ID
agm101985474
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
373.13
ų
Cell a
11.1252
Å
Cell b
11.1252
Å
Cell c
3.4792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er9Lu
Sm
2.00 · 16.7%
Er
9.00 · 75.0%
Lu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-54.1569
eV
Raw total energy
-54.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.8875
Total magnetisation
1.5034
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Er3Lu ErLu Sm2Er7

Computed at

2025-05-21 07:12:50

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: agm101985474).

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 agm101985474
data_agm101985474
_cell_length_a     11.12519
_cell_length_b     11.12519
_cell_length_c     3.47921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94674
_cell_volume       373.12926
_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 0.33317 0.66683 0.50000 1.00000
  Sm2 Sm 0.66683 0.33317 0.50000 1.00000
  Er1 Er 0.17377 0.82623 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.17432 0.34836 0.00000 1.00000
  Er5 Er 0.82623 0.17377 0.00000 1.00000
  Er6 Er 0.34836 0.17432 0.00000 1.00000
  Er7 Er 0.82568 0.65164 0.00000 1.00000
  Er8 Er 0.50000 0.00000 0.50000 1.00000
  Er9 Er 0.65164 0.82568 0.00000 1.00000
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
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