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Sm2Er4Zn

Alexandria ALEX

Alex-ID: agm016579907 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Er4Zn
Alex-ID
agm016579907
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.76
ų
Cell a
3.5665
Å
Cell b
3.5664
Å
Cell c
16.2948
Å
α angle
83.71
°
β angle
96.29
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er4Zn
Sm
2.00 · 28.6%
Er
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.0686
eV/atom
Corrected total energy
-29.4569
eV
Raw total energy
-29.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.8993
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

SmEr2 Er2Zn Sm

Computed at

2025-06-06 17:41:57

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: agm016579907).

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 agm016579907
data_agm016579907
_cell_length_a     3.56646
_cell_length_b     3.56640
_cell_length_c     16.29480
_cell_angle_alpha  83.71368
_cell_angle_beta   96.28639
_cell_angle_gamma  89.97241
_cell_volume       204.75906
_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 0.94209 0.05791 0.38490 1.00000
  Sm2 Sm 0.05791 0.94209 0.61510 1.00000
  Er1 Er 0.78780 0.21222 0.07599 1.00000
  Er2 Er 0.21220 0.78778 0.92401 1.00000
  Er3 Er 0.63713 0.36287 0.77324 1.00000
  Er4 Er 0.36287 0.63713 0.22676 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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