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Sm12Er7Sc

Alexandria ALEX

Alex-ID: agm005778616 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm12Er7Sc
Alex-ID
agm005778616
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
670.36
ų
Cell a
6.1217
Å
Cell b
11.4284
Å
Cell c
11.4284
Å
α angle
116.88
°
β angle
100.29
°
γ angle
100.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Er7Sc
Sm
12.00 · 60.0%
Er
7.00 · 35.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
0.2201
eV/atom
Corrected total energy
-90.5511
eV
Raw total energy
-90.5511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3814
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB7C12_35_spg166

Decomposition

SmErSc6 Sm SmEr2

Computed at

2023-07-16 11:23:43.830887

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: agm005778616).

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 agm005778616
data_agm005778616
_cell_length_a     6.12174
_cell_length_b     11.42841
_cell_length_c     11.42841
_cell_angle_alpha  116.88351
_cell_angle_beta   100.28551
_cell_angle_gamma  100.28551
_cell_volume       670.35735
_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 0.08636 0.58596 0.17250 1.00000
  Sm2 Sm 0.08614 0.17250 0.58653 1.00000
  Sm3 Sm 0.58122 0.64806 0.00051 1.00000
  Sm4 Sm 0.41930 0.00051 0.35246 1.00000
  Sm5 Sm 0.49961 0.41347 0.58596 1.00000
  Sm6 Sm 0.06684 0.64754 0.64806 1.00000
  Sm7 Sm 0.93316 0.35246 0.35194 1.00000
  Sm8 Sm 0.50039 0.58653 0.41404 1.00000
  Sm9 Sm 0.58070 0.99949 0.64754 1.00000
  Sm10 Sm 0.41878 0.35194 0.99949 1.00000
  Sm11 Sm 0.91386 0.82750 0.41347 1.00000
  Sm12 Sm 0.91364 0.41404 0.82750 1.00000
  Er1 Er 0.11984 0.76007 0.00052 1.00000
  Er2 Er 0.88067 0.00052 0.24045 1.00000
  Er3 Er 0.64023 0.75955 0.76007 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.35977 0.24045 0.23993 1.00000
  Er6 Er 0.11933 0.99948 0.75955 1.00000
  Er7 Er 0.88016 0.23993 0.99948 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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