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Tb4CeSe7

Alexandria ALEX

Alex-ID: agm006072166 · Space group: Cm (#8)

Basic Information

Formula
Tb4CeSe7
Alex-ID
agm006072166
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
324.33
ų
Cell a
4.0019
Å
Cell b
7.0810
Å
Cell c
12.3216
Å
α angle
103.85
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeSe7
Tb
4.00 · 33.3%
Ce
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.8370
eV/atom
Corrected total energy
-70.9413
eV
Raw total energy
-70.9413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
8.7624
Total magnetisation
1.1833
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Tb3Se4 Tb2Se3 Ce3Se4

Computed at

2023-08-14 16:00:01.560878

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: agm006072166).

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 agm006072166
data_agm006072166
_cell_length_a     4.00186
_cell_length_b     7.08102
_cell_length_c     12.32161
_cell_angle_alpha  103.85077
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41404
_cell_volume       324.33278
_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 0.70044 0.40087 0.81517 1.00000
  Tb2 Tb 0.30036 0.60072 0.18722 1.00000
  Tb3 Tb 0.00052 0.00104 0.00230 1.00000
  Tb4 Tb 0.11458 0.22916 0.41934 1.00000
  Ce1 Ce 0.88658 0.77317 0.57855 1.00000
  Se1 Se 0.73890 0.47780 0.34638 1.00000
  Se2 Se 0.25310 0.50620 0.65051 1.00000
  Se3 Se 0.34165 0.68331 0.95104 1.00000
  Se4 Se 0.66005 0.32010 0.05012 1.00000
  Se5 Se 0.04293 0.08587 0.78919 1.00000
  Se6 Se 0.95872 0.91743 0.21541 1.00000
  Se7 Se 0.50217 0.00434 0.49477 1.00000
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