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Tb2NdSmSe4

Alexandria ALEX

Alex-ID: agm036640752 · Space group: Imma (#74)

Basic Information

Formula
Tb2NdSmSe4
Alex-ID
agm036640752
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
404.40
ų
Cell a
8.3006
Å
Cell b
8.3006
Å
Cell c
8.3006
Å
α angle
120.13
°
β angle
119.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdSmSe4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Sm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.7924
eV/atom
Corrected total energy
-94.1249
eV
Raw total energy
-94.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.5942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TbSm4Se5 Tb2Nd3Se5 Tb3Sm2Se5

Computed at

2025-02-03 03:33:33

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: agm036640752).

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 agm036640752
data_agm036640752
_cell_length_a     8.30062
_cell_length_b     8.30062
_cell_length_c     8.30062
_cell_angle_alpha  120.12662
_cell_angle_beta   119.87279
_cell_angle_gamma  90.00065
_cell_volume       404.40425
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.25423 0.24919 0.49496 1.00000
  Se2 Se 0.25423 0.75927 0.00504 1.00000
  Se3 Se 0.74577 0.24073 0.99496 1.00000
  Se4 Se 0.74577 0.75081 0.50504 1.00000
  Se5 Se 0.73897 0.24747 0.49149 1.00000
  Se6 Se 0.25598 0.24747 0.00851 1.00000
  Se7 Se 0.74402 0.75253 0.99149 1.00000
  Se8 Se 0.26103 0.75253 0.50851 1.00000
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