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Pr(NdTe2)2

Alexandria ALEX

Alex-ID: agm005877394 · Space group: C2/m (#12)

Basic Information

Formula
Pr(NdTe2)2
Alex-ID
agm005877394
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.80
ų
Cell a
4.5041
Å
Cell b
7.8429
Å
Cell c
8.8508
Å
α angle
117.07
°
β angle
104.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdTe2)2
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.4164
eV/atom
Corrected total energy
-36.8103
eV
Raw total energy
-36.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

PrNdTe3 Pr2(NdTe2)3 Nd5Te6

Computed at

2023-10-16 09:55:55

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: agm005877394).

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 agm005877394
data_agm005877394
_cell_length_a     4.50413
_cell_length_b     7.84287
_cell_length_c     8.85075
_cell_angle_alpha  117.06886
_cell_angle_beta   104.74095
_cell_angle_gamma  90.00000
_cell_volume       266.79896
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25905 0.24823 0.51810 1.00000
  Nd2 Nd 0.74095 0.75177 0.48190 1.00000
  Te1 Te 0.12319 0.79612 0.24638 1.00000
  Te2 Te 0.87681 0.20388 0.75362 1.00000
  Te3 Te 0.36810 0.71344 0.73621 1.00000
  Te4 Te 0.63190 0.28656 0.26379 1.00000
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