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Na(Pm3Te4)2

Alexandria ALEX

Alex-ID: agm003700007 · Space group: P-3 (#147)

Basic Information

Formula
Na(Pm3Te4)2
Alex-ID
agm003700007
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
561.35
ų
Cell a
4.5700
Å
Cell b
11.9094
Å
Cell c
11.9094
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Pm3Te4)2
Na
1.00 · 6.7%
Pm
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-1.3004
eV/atom
Corrected total energy
-74.4625
eV
Raw total energy
-74.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4432
Total magnetisation
1.4144
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

NaPmTe2 Pm5Te6

Computed at

2022-04-13 12:44:15.614093

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: agm003700007).

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 agm003700007
data_agm003700007
_cell_length_a     4.57004
_cell_length_b     11.90943
_cell_length_c     11.90943
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.34786
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.75017 0.51535 0.65006 1.00000
  Pm2 Pm 0.75017 0.34994 0.86529 1.00000
  Pm3 Pm 0.75017 0.13471 0.48465 1.00000
  Pm4 Pm 0.24983 0.48465 0.34994 1.00000
  Pm5 Pm 0.24983 0.65006 0.13471 1.00000
  Pm6 Pm 0.24983 0.86529 0.51535 1.00000
  Te1 Te 0.74923 0.65317 0.95523 1.00000
  Te2 Te 0.74923 0.04477 0.69794 1.00000
  Te3 Te 0.74923 0.30206 0.34683 1.00000
  Te4 Te 0.25077 0.34683 0.04477 1.00000
  Te5 Te 0.25077 0.95523 0.30206 1.00000
  Te6 Te 0.25077 0.69794 0.65317 1.00000
  Te7 Te 0.74996 0.66667 0.33333 1.00000
  Te8 Te 0.25004 0.33333 0.66667 1.00000
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