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Pm8Te3P3N

Alexandria ALEX

Alex-ID: agm004699554 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Te3P3N
Alex-ID
agm004699554
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
429.76
ų
Cell a
8.2342
Å
Cell b
8.2437
Å
Cell c
8.7259
Å
α angle
118.23
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Te3P3N
Pm
8.00 · 53.3%
Te
3.00 · 20.0%
P
3.00 · 20.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.3969
eV/atom
Corrected total energy
-92.5662
eV
Raw total energy
-92.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.8640
Total magnetisation
0.9128
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pm6N5 Pm2TeP Pm

Computed at

2023-02-12 12:45:58.130104

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: agm004699554).

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 agm004699554
data_agm004699554
_cell_length_a     8.23416
_cell_length_b     8.24368
_cell_length_c     8.72590
_cell_angle_alpha  118.22866
_cell_angle_beta   90.00498
_cell_angle_gamma  119.98617
_cell_volume       429.76176
_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 0.26367 0.52753 0.29143 1.00000
  Pm2 Pm 0.73633 0.47247 0.70857 1.00000
  Pm3 Pm 0.78355 0.56714 0.30533 1.00000
  Pm4 Pm 0.21645 0.43286 0.69467 1.00000
  Pm5 Pm 0.78332 0.02156 0.30519 1.00000
  Pm6 Pm 0.21668 0.97844 0.69481 1.00000
  Pm7 Pm 0.23809 0.02144 0.30516 1.00000
  Pm8 Pm 0.76191 0.97856 0.69484 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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