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DyTm3Se4

Alexandria ALEX

Alex-ID: agm036622826 · Space group: I4/mmm (#139)

Basic Information

Formula
DyTm3Se4
Alex-ID
agm036622826
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.18
ų
Cell a
6.9761
Å
Cell b
6.9761
Å
Cell c
6.9761
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm3Se4
Dy
1.00 · 12.5%
Tm
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.6761
eV/atom
Corrected total energy
-45.3897
eV
Raw total energy
-45.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1223_spg121

Decomposition

DyTmSe2 TmSe

Computed at

2025-03-09 06:35:06

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: agm036622826).

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 agm036622826
data_agm036622826
_cell_length_a     6.97613
_cell_length_b     6.97613
_cell_length_c     6.97613
_cell_angle_alpha  131.74111
_cell_angle_beta   131.74111
_cell_angle_gamma  70.63823
_cell_volume       185.17622
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.74772 0.74772 0.00000 1.00000
  Se4 Se 0.25228 0.25228 0.00000 1.00000
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