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TbDy2TmSe4

Alexandria ALEX

Alex-ID: agm031882606 · Space group: Imma (#74)

Basic Information

Formula
TbDy2TmSe4
Alex-ID
agm031882606
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
380.34
ų
Cell a
8.1323
Å
Cell b
8.1323
Å
Cell c
8.1323
Å
α angle
120.08
°
β angle
119.90
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2TmSe4
Tb
2.00 · 12.5%
Dy
4.00 · 25.0%
Tm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.7230
eV/atom
Corrected total energy
-92.1158
eV
Raw total energy
-92.1158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.2773
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

TbDy4Se5 DyTmSe2 TbTmSe2

Computed at

2025-02-26 02:53:37

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: agm031882606).

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 agm031882606
data_agm031882606
_cell_length_a     8.13235
_cell_length_b     8.13235
_cell_length_c     8.13235
_cell_angle_alpha  120.08424
_cell_angle_beta   119.90188
_cell_angle_gamma  90.01209
_cell_volume       380.34415
_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
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75342 0.74933 0.00409 1.00000
  Se2 Se 0.24523 0.74933 0.49591 1.00000
  Se3 Se 0.75477 0.25067 0.50409 1.00000
  Se4 Se 0.24658 0.25067 0.99591 1.00000
  Se5 Se 0.24793 0.74656 0.99863 1.00000
  Se6 Se 0.24793 0.24930 0.50137 1.00000
  Se7 Se 0.75207 0.75070 0.49863 1.00000
  Se8 Se 0.75207 0.25344 0.00137 1.00000
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