Navigation

HEAS Data Platform · Materials Science Database

Sm2Ho2Er3

Alexandria ALEX

Alex-ID: agm012179035 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2Er3
Alex-ID
agm012179035
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.44
ų
Cell a
7.9324
Å
Cell b
7.9324
Å
Cell c
8.6843
Å
α angle
68.68
°
β angle
111.32
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Er3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-32.1362
eV
Raw total energy
-32.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9791
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Sm3(Ho2Er)2 HoEr5 Sm3(HoEr2)2

Computed at

2025-05-28 18:47:40

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: agm012179035).

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 agm012179035
data_agm012179035
_cell_length_a     7.93238
_cell_length_b     7.93238
_cell_length_c     8.68430
_cell_angle_alpha  68.68356
_cell_angle_beta   111.31644
_cell_angle_gamma  154.22940
_cell_volume       220.43786
_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 0.85845 0.14155 0.57276 1.00000
  Sm2 Sm 0.14155 0.85845 0.42724 1.00000
  Ho1 Ho 0.71417 0.28583 0.14101 1.00000
  Ho2 Ho 0.28583 0.71417 0.85899 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.42763 0.57237 0.28245 1.00000
  Er3 Er 0.57237 0.42763 0.71755 1.00000
Get direct link