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Sm2Y(Ho2Tm)3

Alexandria ALEX

Alex-ID: agm004632905 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y(Ho2Tm)3
Alex-ID
agm004632905
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.97
ų
Cell a
6.1233
Å
Cell b
6.1233
Å
Cell c
11.7187
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y(Ho2Tm)3
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
Ho
6.00 · 50.0%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-56.5238
eV
Raw total energy
-56.5238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
16.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

SmHo5 Sm3(Y2Ho)2 HoTm5 Sm2Ho7

Computed at

2022-06-30 23:29:29.437406

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: agm004632905).

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 agm004632905
data_agm004632905
_cell_length_a     6.12326
_cell_length_b     6.12326
_cell_length_c     11.71874
_cell_angle_alpha  94.98308
_cell_angle_beta   94.98308
_cell_angle_gamma  119.94099
_cell_volume       374.96691
_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 0.33331 0.66669 0.00000 1.00000
  Sm2 Sm 0.66669 0.33331 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.91495 0.58141 0.74655 1.00000
  Ho2 Ho 0.75164 0.75164 0.25357 1.00000
  Ho3 Ho 0.08505 0.41859 0.25345 1.00000
  Ho4 Ho 0.58141 0.91495 0.74655 1.00000
  Ho5 Ho 0.24836 0.24836 0.74643 1.00000
  Ho6 Ho 0.41859 0.08505 0.25345 1.00000
  Tm1 Tm 0.16644 0.83356 0.50000 1.00000
  Tm2 Tm 0.83356 0.16644 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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