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HEAS Data Platform · Materials Science Database

Sm2Y2Er2Zn

Alexandria ALEX

Alex-ID: agm015873152 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2Y2Er2Zn
Alex-ID
agm015873152
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.23
ų
Cell a
16.5561
Å
Cell b
16.5561
Å
Cell c
16.5561
Å
α angle
167.66
°
β angle
167.66
°
γ angle
17.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Er2Zn
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-33.3613
eV
Raw total energy
-33.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.1991
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

SmEr2 Sm2Y YErZn Y2Zn

Computed at

2025-04-22 22:19:13

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: agm015873152).

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 agm015873152
data_agm015873152
_cell_length_a     16.55605
_cell_length_b     16.55605
_cell_length_c     16.55605
_cell_angle_alpha  167.66065
_cell_angle_beta   167.66065
_cell_angle_gamma  17.48454
_cell_volume       207.23127
_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 0.36759 0.36759 0.00000 1.00000
  Sm2 Sm 0.63241 0.63241 0.00000 1.00000
  Y1 Y 0.21082 0.21082 0.00000 1.00000
  Y2 Y 0.78918 0.78918 0.00000 1.00000
  Er1 Er 0.05365 0.05365 0.00000 1.00000
  Er2 Er 0.94635 0.94635 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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