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SmHo2(Er2Tm)2

Alexandria ALEX

Alex-ID: agm024356627 · Space group: C2/m (#12)

Basic Information

Formula
SmHo2(Er2Tm)2
Alex-ID
agm024356627
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.50
ų
Cell a
9.3953
Å
Cell b
9.3953
Å
Cell c
9.4223
Å
α angle
64.67
°
β angle
115.33
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2(Er2Tm)2
Sm
1.00 · 11.1%
Ho
2.00 · 22.2%
Er
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-41.0953
eV
Raw total energy
-41.0953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

Er2Tm Sm3(Ho2Er)2 Sm2Ho7 ErTm2

Computed at

2025-03-02 03:43:26

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: agm024356627).

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 agm024356627
data_agm024356627
_cell_length_a     9.39534
_cell_length_b     9.39534
_cell_length_c     9.42226
_cell_angle_alpha  64.67387
_cell_angle_beta   115.32613
_cell_angle_gamma  158.24399
_cell_volume       277.49851
_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 0.00000 1.00000
  Ho1 Ho 0.85204 0.14796 0.33335 1.00000
  Ho2 Ho 0.14796 0.85204 0.66665 1.00000
  Er1 Er 0.81423 0.18577 0.66509 1.00000
  Er2 Er 0.18577 0.81423 0.33491 1.00000
  Er3 Er 0.51891 0.48109 0.33512 1.00000
  Er4 Er 0.48109 0.51891 0.66488 1.00000
  Tm1 Tm 0.33240 0.66760 0.99899 1.00000
  Tm2 Tm 0.66760 0.33240 0.00101 1.00000
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