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Sm2YTmSe4

Alexandria ALEX

Alex-ID: agm046708942 · Space group: Imma (#74)

Basic Information

Formula
Sm2YTmSe4
Alex-ID
agm046708942
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
393.94
ų
Cell a
8.2283
Å
Cell b
8.2283
Å
Cell c
8.2283
Å
α angle
120.22
°
β angle
119.78
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YTmSe4
Sm
4.00 · 25.0%
Y
2.00 · 12.5%
Tm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.7598
eV/atom
Corrected total energy
-96.8451
eV
Raw total energy
-96.8451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.0952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

SmTmSe2 Sm2Y3Se5 Sm4YSe5

Computed at

2025-03-09 06:40:41

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: agm046708942).

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 agm046708942
data_agm046708942
_cell_length_a     8.22829
_cell_length_b     8.22829
_cell_length_c     8.22829
_cell_angle_alpha  120.21852
_cell_angle_beta   119.77503
_cell_angle_gamma  90.00602
_cell_volume       393.93686
_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 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.76318 0.25269 0.51049 1.00000
  Se2 Se 0.24221 0.25269 0.98951 1.00000
  Se3 Se 0.75779 0.74731 0.01049 1.00000
  Se4 Se 0.23682 0.74731 0.48951 1.00000
  Se5 Se 0.24469 0.25015 0.50546 1.00000
  Se6 Se 0.24469 0.73923 0.99454 1.00000
  Se7 Se 0.75531 0.26077 0.00546 1.00000
  Se8 Se 0.75531 0.74985 0.49454 1.00000
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