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Tb2CeTe3

Alexandria ALEX

Alex-ID: agm017697578 · Space group: Pnma (#62)

Basic Information

Formula
Tb2CeTe3
Alex-ID
agm017697578
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
727.74
ų
Cell a
6.2378
Å
Cell b
8.8398
Å
Cell c
13.1978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeTe3
Tb
8.00 · 33.3%
Ce
4.00 · 16.7%
Te
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.3322
eV/atom
Corrected total energy
-130.4663
eV
Raw total energy
-130.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
34.5551
Total magnetisation
5.3331
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

TbCe4Te5 TbTe

Computed at

2025-04-15 10:53:16

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: agm017697578).

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 agm017697578
data_agm017697578
_cell_length_a     6.23777
_cell_length_b     8.83985
_cell_length_c     13.19781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       727.73999
_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 0.25000 0.37569 0.25613 1.00000
  Tb2 Tb 0.25000 0.87569 0.24387 1.00000
  Tb3 Tb 0.25000 0.36933 0.91411 1.00000
  Tb4 Tb 0.25000 0.86933 0.58589 1.00000
  Tb5 Tb 0.75000 0.13067 0.41411 1.00000
  Tb6 Tb 0.75000 0.63067 0.08589 1.00000
  Tb7 Tb 0.75000 0.12431 0.75613 1.00000
  Tb8 Tb 0.75000 0.62431 0.74387 1.00000
  Ce1 Ce 0.25000 0.37798 0.57967 1.00000
  Ce2 Ce 0.25000 0.87798 0.92033 1.00000
  Ce3 Ce 0.75000 0.12202 0.07967 1.00000
  Ce4 Ce 0.75000 0.62202 0.42033 1.00000
  Te1 Te 0.25000 0.13439 0.08710 1.00000
  Te2 Te 0.25000 0.63439 0.41290 1.00000
  Te3 Te 0.25000 0.11589 0.41529 1.00000
  Te4 Te 0.25000 0.61589 0.08471 1.00000
  Te5 Te 0.25000 0.12382 0.74774 1.00000
  Te6 Te 0.25000 0.62382 0.75226 1.00000
  Te7 Te 0.75000 0.37618 0.24774 1.00000
  Te8 Te 0.75000 0.87618 0.25226 1.00000
  Te9 Te 0.75000 0.38411 0.91529 1.00000
  Te10 Te 0.75000 0.88411 0.58471 1.00000
  Te11 Te 0.75000 0.36561 0.58710 1.00000
  Te12 Te 0.75000 0.86561 0.91290 1.00000
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