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Sm3ErCd2

Alexandria ALEX

Alex-ID: agm017458440 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm3ErCd2
Alex-ID
agm017458440
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
351.57
ų
Cell a
5.3231
Å
Cell b
6.8968
Å
Cell c
9.5764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErCd2
Sm
6.00 · 50.0%
Er
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2006
eV/atom
Corrected total energy
-43.5678
eV
Raw total energy
-43.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
8.9738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5246_spg26

Decomposition

Sm2Cd SmErCd

Computed at

2025-04-15 04:52:06

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: agm017458440).

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 agm017458440
data_agm017458440
_cell_length_a     5.32306
_cell_length_b     6.89684
_cell_length_c     9.57636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.56974
_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 0.50000 0.48515 0.04260 1.00000
  Sm2 Sm 0.50000 0.98515 0.95740 1.00000
  Sm3 Sm 0.00000 0.68609 0.82103 1.00000
  Sm4 Sm 0.00000 0.18609 0.17897 1.00000
  Sm5 Sm 0.50000 0.31223 0.67214 1.00000
  Sm6 Sm 0.50000 0.81223 0.32786 1.00000
  Er1 Er 0.00000 0.51669 0.45806 1.00000
  Er2 Er 0.00000 0.01669 0.54194 1.00000
  Cd1 Cd 0.00000 0.72185 0.15363 1.00000
  Cd2 Cd 0.00000 0.22185 0.84637 1.00000
  Cd3 Cd 0.50000 0.27919 0.35008 1.00000
  Cd4 Cd 0.50000 0.77919 0.64992 1.00000
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