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Sm2Er(InAg)2

Alexandria ALEX

Alex-ID: agm004551069 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Er(InAg)2
Alex-ID
agm004551069
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.56
ų
Cell a
4.8440
Å
Cell b
4.8440
Å
Cell c
9.4561
Å
α angle
75.16
°
β angle
75.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er(InAg)2
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
In
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-27.1631
eV
Raw total energy
-27.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

ErAg2 SmIn

Computed at

2022-06-21 23:25:59.715439

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: agm004551069).

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 agm004551069
data_agm004551069
_cell_length_a     4.84401
_cell_length_b     4.84401
_cell_length_c     9.45615
_cell_angle_alpha  75.15944
_cell_angle_beta   75.15944
_cell_angle_gamma  60.00000
_cell_volume       183.56006
_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 0.12540 0.12540 0.62380 1.00000
  Sm2 Sm 0.87460 0.87460 0.37620 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.73679 0.73679 0.78962 1.00000
  In2 In 0.26321 0.26321 0.21038 1.00000
  Ag1 Ag 0.60914 0.60914 0.17258 1.00000
  Ag2 Ag 0.39086 0.39086 0.82742 1.00000
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