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Sm2Er11

Alexandria ALEX

Alex-ID: agm010218802 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Er11
Alex-ID
agm010218802
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.01
ų
Cell a
6.0948
Å
Cell b
7.8684
Å
Cell c
9.3312
Å
α angle
114.85
°
β angle
96.13
°
γ angle
82.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er11
Sm
2.00 · 15.4%
Er
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-59.3358
eV
Raw total energy
-59.3358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_14_spg2

Decomposition

SmEr8 Sm2Er7

Computed at

2024-05-05 15:48:03.203034

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: agm010218802).

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 agm010218802
data_agm010218802
_cell_length_a     6.09482
_cell_length_b     7.86841
_cell_length_c     9.33119
_cell_angle_alpha  114.84822
_cell_angle_beta   96.13150
_cell_angle_gamma  82.63069
_cell_volume       402.01367
_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 0.38488 0.23175 0.53881 1.00000
  Sm2 Sm 0.61512 0.76825 0.46119 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.23074 0.53895 0.92435 1.00000
  Er3 Er 0.76926 0.46105 0.07565 1.00000
  Er4 Er 0.53813 0.92271 0.15242 1.00000
  Er5 Er 0.46187 0.07729 0.84758 1.00000
  Er6 Er 0.07595 0.84560 0.30596 1.00000
  Er7 Er 0.92405 0.15440 0.69404 1.00000
  Er8 Er 0.69350 0.61620 0.77064 1.00000
  Er9 Er 0.15411 0.69302 0.61680 1.00000
  Er10 Er 0.84589 0.30698 0.38320 1.00000
  Er11 Er 0.30650 0.38380 0.22936 1.00000
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