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Sm4ErSc5

Alexandria ALEX

Alex-ID: agm003647679 · Space group: I4mm (#107)

Basic Information

Formula
Sm4ErSc5
Alex-ID
agm003647679
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
297.27
ų
Cell a
5.6430
Å
Cell b
7.7871
Å
Cell c
7.7871
Å
α angle
82.46
°
β angle
68.76
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ErSc5
Sm
4.00 · 40.0%
Er
1.00 · 10.0%
Sc
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
0.2331
eV/atom
Corrected total energy
-52.7841
eV
Raw total energy
-52.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9284
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

SmErSc6 Sm SmEr2

Computed at

2022-04-08 01:26:58.198250

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: agm003647679).

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 agm003647679
data_agm003647679
_cell_length_a     5.64302
_cell_length_b     7.78713
_cell_length_c     7.78713
_cell_angle_alpha  82.45626
_cell_angle_beta   68.75665
_cell_angle_gamma  68.75665
_cell_volume       297.26610
_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 0.46479 0.32045 0.67953 1.00000
  Sm2 Sm 0.78524 0.67953 0.67955 1.00000
  Sm3 Sm 0.14432 0.32047 0.32045 1.00000
  Sm4 Sm 0.46477 0.67955 0.32047 1.00000
  Er1 Er 0.20810 0.00000 0.00000 1.00000
  Sc1 Sc 0.74824 0.37867 0.00000 1.00000
  Sc2 Sc 0.12691 0.00000 0.62133 1.00000
  Sc3 Sc 0.74825 1.00000 0.37867 1.00000
  Sc4 Sc 0.12692 0.62133 1.00000 1.00000
  Sc5 Sc 0.69276 0.00000 0.00000 1.00000
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