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Sm2ErCd

Alexandria ALEX

Alex-ID: agm005658682 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2ErCd
Alex-ID
agm005658682
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.68
ų
Cell a
5.1508
Å
Cell b
5.1508
Å
Cell c
9.7043
Å
α angle
105.38
°
β angle
105.38
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErCd
Sm
4.00 · 50.0%
Er
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-31.0136
eV
Raw total energy
-31.0136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.5262
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_52_spg139

Decomposition

SmErCd Sm

Computed at

2023-07-11 21:08:51.568453

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: agm005658682).

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 agm005658682
data_agm005658682
_cell_length_a     5.15075
_cell_length_b     5.15075
_cell_length_c     9.70431
_cell_angle_alpha  105.37718
_cell_angle_beta   105.37718
_cell_angle_gamma  89.96147
_cell_volume       238.68193
_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 0.86499 0.86499 0.22948 1.00000
  Sm2 Sm 0.13501 0.13501 0.77052 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.35993 0.35993 0.21955 1.00000
  Er2 Er 0.64007 0.64007 0.78045 1.00000
  Cd1 Cd 0.24977 0.75023 0.00000 1.00000
  Cd2 Cd 0.75023 0.24977 1.00000 1.00000
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