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Tb2SmErSe4

Alexandria ALEX

Alex-ID: agm004778424 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2SmErSe4
Alex-ID
agm004778424
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.06
ų
Cell a
4.0469
Å
Cell b
7.0846
Å
Cell c
7.1873
Å
α angle
71.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmErSe4
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.7558
eV/atom
Corrected total energy
-46.5596
eV
Raw total energy
-46.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.5425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

SmErSe2 Tb4SmSe5 Tb4ErSe5

Computed at

2022-07-20 18:08:17.210668

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: agm004778424).

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 agm004778424
data_agm004778424
_cell_length_a     4.04690
_cell_length_b     7.08460
_cell_length_c     7.18729
_cell_angle_alpha  71.18989
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       195.05869
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75276 0.74312 1.00000
  Se2 Se 1.00000 0.24724 0.25688 1.00000
  Se3 Se 0.50000 0.74826 0.25642 1.00000
  Se4 Se 0.50000 0.25174 0.74358 1.00000
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