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CePr5Te6

Alexandria ALEX

Alex-ID: agm033792463 · Space group: C2/m (#12)

Basic Information

Formula
CePr5Te6
Alex-ID
agm033792463
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.48
ų
Cell a
10.1109
Å
Cell b
10.1109
Å
Cell c
9.0656
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5Te6
Ce
1.00 · 8.3%
Pr
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.4294
eV/atom
Corrected total energy
-65.8563
eV
Raw total energy
-65.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.4075
Total magnetisation
1.0879
μB

Additional Information

Prototype ID

AB5C6_264_spg12

Decomposition

CePrTe2 PrTe

Computed at

2024-08-24 23:45:41.488719

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: agm033792463).

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 agm033792463
data_agm033792463
_cell_length_a     10.11088
_cell_length_b     10.11088
_cell_length_c     9.06558
_cell_angle_alpha  77.08395
_cell_angle_beta   77.08395
_cell_angle_gamma  25.86126
_cell_volume       393.47826
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.16730 0.16730 0.16676 1.00000
  Pr2 Pr 0.83270 0.83270 0.83324 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.16910 0.16910 0.66545 1.00000
  Pr5 Pr 0.83090 0.83090 0.33455 1.00000
  Te1 Te 0.66478 0.66478 0.41776 1.00000
  Te2 Te 0.33356 0.33356 0.08313 1.00000
  Te3 Te 0.33522 0.33522 0.58224 1.00000
  Te4 Te 0.00065 0.00065 0.74757 1.00000
  Te5 Te 0.99935 0.99935 0.25243 1.00000
  Te6 Te 0.66644 0.66644 0.91687 1.00000
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