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Sm6Er3Mg

Alexandria ALEX

Alex-ID: agm005991689 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm6Er3Mg
Alex-ID
agm005991689
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
637.18
ų
Cell a
5.0461
Å
Cell b
11.1987
Å
Cell c
11.2759
Å
α angle
90.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Er3Mg
Sm
12.00 · 60.0%
Er
6.00 · 30.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-86.8835
eV
Raw total energy
-86.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

SmEr2 Sm SmMg

Computed at

2023-09-17 18:43:17

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: agm005991689).

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 agm005991689
data_agm005991689
_cell_length_a     5.04614
_cell_length_b     11.19871
_cell_length_c     11.27593
_cell_angle_alpha  90.51092
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       637.17961
_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 0.25000 0.44884 0.10203 1.00000
  Sm2 Sm 0.75000 0.55116 0.89797 1.00000
  Sm3 Sm 0.25000 0.15021 0.19794 1.00000
  Sm4 Sm 0.75000 0.84979 0.80206 1.00000
  Sm5 Sm 0.25000 0.65217 0.70000 1.00000
  Sm6 Sm 0.75000 0.34783 0.30000 1.00000
  Sm7 Sm 0.25000 0.24899 0.49952 1.00000
  Sm8 Sm 0.75000 0.75101 0.50048 1.00000
  Sm9 Sm 0.25000 0.84931 0.30458 1.00000
  Sm10 Sm 0.75000 0.15069 0.69542 1.00000
  Sm11 Sm 0.25000 0.04886 0.89822 1.00000
  Sm12 Sm 0.75000 0.95114 0.10178 1.00000
  Er1 Er 0.25000 0.54968 0.39988 1.00000
  Er2 Er 0.75000 0.45032 0.60012 1.00000
  Er3 Er 0.25000 0.35028 0.79706 1.00000
  Er4 Er 0.75000 0.64972 0.20294 1.00000
  Er5 Er 0.25000 0.75090 0.00335 1.00000
  Er6 Er 0.75000 0.24910 0.99665 1.00000
  Mg1 Mg 0.25000 0.95332 0.59517 1.00000
  Mg2 Mg 0.75000 0.04668 0.40483 1.00000
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