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Tb3EuSe4

Alexandria ALEX

Alex-ID: agm079040068 · Space group: P2/c (#13)

Basic Information

Formula
Tb3EuSe4
Alex-ID
agm079040068
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
401.21
ų
Cell a
7.1794
Å
Cell b
8.2584
Å
Cell c
7.1669
Å
α angle
90.00
°
β angle
109.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3EuSe4
Tb
6.00 · 37.5%
Eu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.8378
eV/atom
Corrected total energy
-105.6731
eV
Raw total energy
-105.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.7585
Total magnetisation
13.9389
μB

Additional Information

Prototype ID

AB3C4_264_spg2

Decomposition

Tb2EuSe3 TbSe

Computed at

2025-03-02 03:01:38

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: agm079040068).

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 agm079040068
data_agm079040068
_cell_length_a     7.17939
_cell_length_b     8.25838
_cell_length_c     7.16692
_cell_angle_alpha  90.00000
_cell_angle_beta   109.23235
_cell_angle_gamma  90.00000
_cell_volume       401.21273
_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 0.62384 0.75000 1.00000
  Tb2 Tb 0.50000 0.37616 0.25000 1.00000
  Tb3 Tb 0.00000 0.87319 0.75000 1.00000
  Tb4 Tb 0.00000 0.12681 0.25000 1.00000
  Tb5 Tb 0.00000 0.62330 0.25000 1.00000
  Tb6 Tb 0.00000 0.37670 0.75000 1.00000
  Eu1 Eu 0.50000 0.87500 0.25000 1.00000
  Eu2 Eu 0.50000 0.12500 0.75000 1.00000
  Se1 Se 0.24694 0.62189 0.99753 1.00000
  Se2 Se 0.75306 0.37811 0.00247 1.00000
  Se3 Se 0.75306 0.62189 0.50247 1.00000
  Se4 Se 0.24694 0.37811 0.49753 1.00000
  Se5 Se 0.24269 0.87124 0.49939 1.00000
  Se6 Se 0.75731 0.12876 0.50061 1.00000
  Se7 Se 0.75731 0.87124 0.00061 1.00000
  Se8 Se 0.24269 0.12876 0.99939 1.00000
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