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SmHoEr6

Alexandria ALEX

Alex-ID: agm003769876 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmHoEr6
Alex-ID
agm003769876
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.38
ų
Cell a
4.9829
Å
Cell b
4.9829
Å
Cell c
9.9633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoEr6
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-36.4836
eV
Raw total energy
-36.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.4109
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Sm2HoEr6 Sm2Er7 HoEr5

Computed at

2022-04-20 06:51:26.775535

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: agm003769876).

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 agm003769876
data_agm003769876
_cell_length_a     4.98288
_cell_length_b     4.98288
_cell_length_c     9.96326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.37842
_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 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.24833 1.00000
  Er4 Er 0.50000 0.00000 0.75167 1.00000
  Er5 Er 0.00000 0.50000 0.24833 1.00000
  Er6 Er 0.00000 0.50000 0.75167 1.00000
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