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TbCe2AgSe5

Alexandria ALEX

Alex-ID: agm005156277 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbCe2AgSe5
Alex-ID
agm005156277
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
456.20
ų
Cell a
4.1486
Å
Cell b
9.0074
Å
Cell c
12.5453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2AgSe5
Tb
2.00 · 11.1%
Ce
4.00 · 22.2%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-1.5093
eV/atom
Corrected total energy
-100.7762
eV
Raw total energy
-100.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
27.1279
Total magnetisation
3.9245
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ce3Se5 Tb2Se3 CeSe2 Ag

Computed at

2023-01-19 13:54:27.498008

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: agm005156277).

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 agm005156277
data_agm005156277
_cell_length_a     4.14864
_cell_length_b     9.00745
_cell_length_c     12.54529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31411
_cell_volume       456.20012
_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 0.80421 0.60842 0.50928 1.00000
  Tb2 Tb 0.19579 0.39158 0.00928 1.00000
  Ce1 Ce 0.87556 0.75112 0.80739 1.00000
  Ce2 Ce 0.11140 0.22280 0.68494 1.00000
  Ce3 Ce 0.12444 0.24888 0.30739 1.00000
  Ce4 Ce 0.88860 0.77720 0.18494 1.00000
  Ag1 Ag 0.55556 0.11112 0.95733 1.00000
  Ag2 Ag 0.44444 0.88888 0.45733 1.00000
  Se1 Se 0.35971 0.71942 0.00113 1.00000
  Se2 Se 0.69375 0.38751 0.84574 1.00000
  Se3 Se 0.49703 0.99406 0.77017 1.00000
  Se4 Se 0.28829 0.57657 0.66941 1.00000
  Se5 Se 0.95550 0.91100 0.57859 1.00000
  Se6 Se 0.64029 0.28058 0.50113 1.00000
  Se7 Se 0.30625 0.61249 0.34574 1.00000
  Se8 Se 0.50297 0.00594 0.27017 1.00000
  Se9 Se 0.71171 0.42343 0.16941 1.00000
  Se10 Se 0.04450 0.08900 0.07859 1.00000
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