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Sm3Ho(TmSe3)2

Alexandria ALEX

Alex-ID: agm034884682 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Ho(TmSe3)2
Alex-ID
agm034884682
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.89
ų
Cell a
9.2174
Å
Cell b
9.2174
Å
Cell c
8.2890
Å
α angle
75.60
°
β angle
104.40
°
γ angle
154.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho(TmSe3)2
Sm
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7512
eV/atom
Corrected total energy
-69.6501
eV
Raw total energy
-69.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

SmTmSe2 SmHo4Se5 Sm4HoSe5

Computed at

2025-02-26 03:06:08

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: agm034884682).

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 agm034884682
data_agm034884682
_cell_length_a     9.21741
_cell_length_b     9.21741
_cell_length_c     8.28901
_cell_angle_alpha  75.60294
_cell_angle_beta   104.39706
_cell_angle_gamma  154.52598
_cell_volume       292.88822
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16544 0.83456 0.33312 1.00000
  Sm3 Sm 0.83456 0.16544 0.66688 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16599 0.83401 0.83197 1.00000
  Tm2 Tm 0.83401 0.16599 0.16803 1.00000
  Se1 Se 0.66485 0.33515 0.59240 1.00000
  Se2 Se 0.32965 0.67035 0.92524 1.00000
  Se3 Se 0.33515 0.66485 0.40760 1.00000
  Se4 Se 0.99625 0.00375 0.25558 1.00000
  Se5 Se 0.00375 0.99625 0.74442 1.00000
  Se6 Se 0.67035 0.32965 0.07476 1.00000
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