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Tb2Ce(HoTe2)3

Alexandria ALEX

Alex-ID: agm004617455 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce(HoTe2)3
Alex-ID
agm004617455
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.14
ų
Cell a
4.3438
Å
Cell b
8.8139
Å
Cell c
9.7945
Å
α angle
103.43
°
β angle
102.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(HoTe2)3
Tb
2.00 · 16.7%
Ce
1.00 · 8.3%
Ho
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.2913
eV/atom
Corrected total energy
-63.2795
eV
Raw total energy
-63.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.2428
Total magnetisation
1.3243
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3HoTe4 TbTe HoTe

Computed at

2022-06-30 09:12:48.098051

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: agm004617455).

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 agm004617455
data_agm004617455
_cell_length_a     4.34383
_cell_length_b     8.81387
_cell_length_c     9.79453
_cell_angle_alpha  103.42512
_cell_angle_beta   102.81170
_cell_angle_gamma  90.00000
_cell_volume       355.14063
_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 0.83613 0.67168 0.67226 1.00000
  Tb2 Tb 0.16387 0.32832 0.32774 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83542 0.16675 0.67084 1.00000
  Ho3 Ho 0.16458 0.83325 0.32916 1.00000
  Te1 Te 0.32923 0.91759 0.65847 1.00000
  Te2 Te 0.66741 0.58452 0.33481 1.00000
  Te3 Te 0.67077 0.08241 0.34153 1.00000
  Te4 Te 0.99915 0.25857 0.99829 1.00000
  Te5 Te 0.00085 0.74143 0.00171 1.00000
  Te6 Te 0.33259 0.41548 0.66519 1.00000
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