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Ce2Pr3NdTe6

Alexandria ALEX

Alex-ID: agm036714962 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3NdTe6
Alex-ID
agm036714962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.89
ų
Cell a
7.7935
Å
Cell b
7.7935
Å
Cell c
7.8604
Å
α angle
80.50
°
β angle
99.50
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3NdTe6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Nd
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.4185
eV/atom
Corrected total energy
-66.8636
eV
Raw total energy
-66.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.9574
Total magnetisation
2.2371
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CePrTe2 PrTe NdTe

Computed at

2025-01-01 10:22:17

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: agm036714962).

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 agm036714962
data_agm036714962
_cell_length_a     7.79346
_cell_length_b     7.79346
_cell_length_c     7.86038
_cell_angle_alpha  80.50275
_cell_angle_beta   99.49725
_cell_angle_gamma  59.91300
_cell_volume       389.89463
_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 0.33359 0.33359 0.00000 1.00000
  Ce2 Ce 0.66641 0.66641 0.00000 1.00000
  Pr1 Pr 0.16360 0.16360 0.50000 1.00000
  Pr2 Pr 0.83640 0.83640 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.41752 0.91759 0.24762 1.00000
  Te2 Te 0.25308 0.74692 0.75438 1.00000
  Te3 Te 0.58248 0.08241 0.75238 1.00000
  Te4 Te 0.08241 0.58248 0.24762 1.00000
  Te5 Te 0.74692 0.25308 0.24562 1.00000
  Te6 Te 0.91759 0.41752 0.75238 1.00000
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