Navigation

HEAS Data Platform · Materials Science Database

Sm2Ho3Er

Alexandria ALEX

Alex-ID: agm003409101 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho3Er
Alex-ID
agm003409101
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.07
ų
Cell a
5.6280
Å
Cell b
8.9412
Å
Cell c
9.6643
Å
α angle
122.59
°
β angle
90.00
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho3Er
Sm
4.00 · 33.3%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-54.6827
eV
Raw total energy
-54.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
20.2436
Total magnetisation
0.0055
μB

Additional Information

Prototype ID

AB2C3_882_spg12

Decomposition

Sm3(Ho2Er)2 Sm2Ho7 Sm

Computed at

2022-02-14 17:50:10.019627

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: agm003409101).

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 agm003409101
data_agm003409101
_cell_length_a     5.62799
_cell_length_b     8.94118
_cell_length_c     9.66427
_cell_angle_alpha  122.59359
_cell_angle_beta   90.00000
_cell_angle_gamma  108.34411
_cell_volume       380.06595
_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 0.50145 0.00289 0.83531 1.00000
  Sm2 Sm 0.49855 0.99711 0.16469 1.00000
  Sm3 Sm 0.74973 0.49947 0.07277 1.00000
  Sm4 Sm 0.25027 0.50053 0.92723 1.00000
  Ho1 Ho 0.24991 0.49982 0.59026 1.00000
  Ho2 Ho 0.00133 0.00266 0.66827 1.00000
  Ho3 Ho 0.62422 0.24845 0.61790 1.00000
  Ho4 Ho 0.37578 0.75155 0.38210 1.00000
  Ho5 Ho 0.99867 0.99734 0.33173 1.00000
  Ho6 Ho 0.75009 0.50018 0.40974 1.00000
  Er1 Er 0.87478 0.74955 0.86798 1.00000
  Er2 Er 0.12522 0.25045 0.13202 1.00000
Get direct link