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TbCe3(PrTe3)2

Alexandria ALEX

Alex-ID: agm034283374 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(PrTe3)2
Alex-ID
agm034283374
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.03
ų
Cell a
10.0477
Å
Cell b
10.0477
Å
Cell c
8.9978
Å
α angle
76.62
°
β angle
103.38
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(PrTe3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.3880
eV/atom
Corrected total energy
-67.5083
eV
Raw total energy
-67.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.6538
Total magnetisation
3.4648
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ce3PrTe4 TbPrTe2

Computed at

2025-01-03 19:59:16

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: agm034283374).

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 agm034283374
data_agm034283374
_cell_length_a     10.04769
_cell_length_b     10.04769
_cell_length_c     8.99784
_cell_angle_alpha  76.62334
_cell_angle_beta   103.37666
_cell_angle_gamma  154.27433
_cell_volume       383.03321
_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 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83043 0.16957 0.16521 1.00000
  Ce3 Ce 0.16957 0.83043 0.83479 1.00000
  Pr1 Pr 0.83288 0.16712 0.66533 1.00000
  Pr2 Pr 0.16712 0.83288 0.33467 1.00000
  Te1 Te 0.33701 0.66299 0.92029 1.00000
  Te2 Te 0.66572 0.33428 0.58554 1.00000
  Te3 Te 0.66299 0.33701 0.07971 1.00000
  Te4 Te 0.99817 0.00183 0.24215 1.00000
  Te5 Te 0.00183 0.99817 0.75785 1.00000
  Te6 Te 0.33428 0.66572 0.41446 1.00000
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