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Pm(Nb3Se4)2

Alexandria ALEX

Alex-ID: agm003700534 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Nb3Se4)2
Alex-ID
agm003700534
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.99
ų
Cell a
6.8983
Å
Cell b
6.8983
Å
Cell c
6.8983
Å
α angle
87.04
°
β angle
87.04
°
γ angle
87.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Nb3Se4)2
Pm
1.00 · 6.7%
Nb
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.8635
eV/atom
Corrected total energy
-106.0466
eV
Raw total energy
-106.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Nb2Se Pm2Se3 Nb3Se4

Computed at

2022-04-13 14:18:12.799988

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: agm003700534).

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 agm003700534
data_agm003700534
_cell_length_a     6.89826
_cell_length_b     6.89826
_cell_length_c     6.89826
_cell_angle_alpha  87.04417
_cell_angle_beta   87.04417
_cell_angle_gamma  87.04417
_cell_volume       326.99412
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.58564 0.44783 0.79072 1.00000
  Nb2 Nb 0.44783 0.79072 0.58564 1.00000
  Nb3 Nb 0.79072 0.58564 0.44783 1.00000
  Nb4 Nb 0.41436 0.55217 0.20928 1.00000
  Nb5 Nb 0.55217 0.20928 0.41436 1.00000
  Nb6 Nb 0.20928 0.41436 0.55217 1.00000
  Se1 Se 0.76775 0.76775 0.76775 1.00000
  Se2 Se 0.23225 0.23225 0.23225 1.00000
  Se3 Se 0.61225 0.87381 0.23255 1.00000
  Se4 Se 0.87381 0.23255 0.61225 1.00000
  Se5 Se 0.23255 0.61225 0.87381 1.00000
  Se6 Se 0.38775 0.12619 0.76745 1.00000
  Se7 Se 0.12619 0.76745 0.38775 1.00000
  Se8 Se 0.76745 0.38775 0.12619 1.00000
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