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Tb2SmYSe4

Alexandria ALEX

Alex-ID: agm040578969 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmYSe4
Alex-ID
agm040578969
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
393.93
ų
Cell a
8.2283
Å
Cell b
8.2283
Å
Cell c
8.2283
Å
α angle
120.07
°
β angle
119.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmYSe4
Tb
4.00 · 25.0%
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.7722
eV/atom
Corrected total energy
-97.1829
eV
Raw total energy
-97.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Sm2Y3Se5 Tb3Sm2Se5 Tb4YSe5

Computed at

2025-02-28 19:26:22

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: agm040578969).

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 agm040578969
data_agm040578969
_cell_length_a     8.22831
_cell_length_b     8.22831
_cell_length_c     8.22831
_cell_angle_alpha  120.07401
_cell_angle_beta   119.92571
_cell_angle_gamma  90.00029
_cell_volume       393.92856
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74528 0.75024 0.99504 1.00000
  Se2 Se 0.25520 0.75024 0.50496 1.00000
  Se3 Se 0.74480 0.24976 0.49504 1.00000
  Se4 Se 0.25472 0.24976 0.00496 1.00000
  Se5 Se 0.25245 0.75293 0.00047 1.00000
  Se6 Se 0.25245 0.25198 0.49953 1.00000
  Se7 Se 0.74755 0.74802 0.50047 1.00000
  Se8 Se 0.74755 0.24707 0.99953 1.00000
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