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Pr2Nd3Te5

Alexandria ALEX

Alex-ID: agm041925793 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd3Te5
Alex-ID
agm041925793
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.66
ų
Cell a
7.8197
Å
Cell b
7.8197
Å
Cell c
11.1014
Å
α angle
61.67
°
β angle
118.33
°
γ angle
146.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Te5
Pr
2.00 · 20.0%
Nd
3.00 · 30.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.4313
eV/atom
Corrected total energy
-53.9061
eV
Raw total energy
-53.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_584_spg12

Decomposition

NdTe PrTe

Computed at

2025-01-19 11:07:41

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: agm041925793).

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 agm041925793
data_agm041925793
_cell_length_a     7.81969
_cell_length_b     7.81969
_cell_length_c     11.10140
_cell_angle_alpha  61.66658
_cell_angle_beta   118.33342
_cell_angle_gamma  146.59023
_cell_volume       324.66174
_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 0.60075 0.39925 0.89960 1.00000
  Pr2 Pr 0.39925 0.60075 0.10040 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.80136 0.19864 0.70046 1.00000
  Nd3 Nd 0.19864 0.80136 0.29954 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.39935 0.60065 0.59828 1.00000
  Te3 Te 0.60065 0.39935 0.40172 1.00000
  Te4 Te 0.20054 0.79946 0.79754 1.00000
  Te5 Te 0.79946 0.20054 0.20246 1.00000
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