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Pm3NdTe6

Alexandria ALEX

Alex-ID: agm003569014 · Space group: R3 (#146)

Basic Information

Formula
Pm3NdTe6
Alex-ID
agm003569014
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
389.73
ų
Cell a
7.9211
Å
Cell b
7.9211
Å
Cell c
8.5064
Å
α angle
62.25
°
β angle
62.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdTe6
Pm
3.00 · 30.0%
Nd
1.00 · 10.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-1.3821
eV/atom
Corrected total energy
-51.6953
eV
Raw total energy
-51.6953
eV

Electronic Structure

Indirect band gap
1.2674
eV
Direct band gap
1.3250
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Nd2Te3 Pm2Te3

Computed at

2022-04-02 13:37:28.962755

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: agm003569014).

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 agm003569014
data_agm003569014
_cell_length_a     7.92108
_cell_length_b     7.92108
_cell_length_c     8.50636
_cell_angle_alpha  62.25109
_cell_angle_beta   62.25109
_cell_angle_gamma  60.00000
_cell_volume       389.73185
_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
  Pm1 Pm 0.34533 0.34533 0.96402 1.00000
  Pm2 Pm 0.65510 0.65510 0.03471 1.00000
  Pm3 Pm 0.15490 0.15490 0.53529 1.00000
  Nd1 Nd 0.84566 0.84566 0.46301 1.00000
  Te1 Te 0.94072 0.55683 0.24983 1.00000
  Te2 Te 0.25261 0.94072 0.24983 1.00000
  Te3 Te 0.55683 0.25261 0.24983 1.00000
  Te4 Te 0.05887 0.43925 0.75116 1.00000
  Te5 Te 0.75071 0.05887 0.75116 1.00000
  Te6 Te 0.43925 0.75071 0.75116 1.00000
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