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Pm2NpSb3

Alexandria ALEX

Alex-ID: agm005656820 · Space group: C2/m (#12)

Basic Information

Formula
Pm2NpSb3
Alex-ID
agm005656820
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.70
ų
Cell a
7.7212
Å
Cell b
7.7212
Å
Cell c
7.7379
Å
α angle
99.57
°
β angle
99.57
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NpSb3
Pm
4.00 · 33.3%
Np
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.8498
eV/atom
Corrected total energy
-79.8160
eV
Raw total energy
-79.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
24.9259
Total magnetisation
7.7663
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Np2Sb Np4Sb5 PmSb

Computed at

2023-08-24 17:35:40.912812

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: agm005656820).

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 agm005656820
data_agm005656820
_cell_length_a     7.72124
_cell_length_b     7.72124
_cell_length_c     7.73795
_cell_angle_alpha  99.56789
_cell_angle_beta   99.56794
_cell_angle_gamma  120.02053
_cell_volume       376.69847
_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 0.83334 0.16666 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.00000 1.00000
  Pm3 Pm 0.16851 0.83149 0.50000 1.00000
  Pm4 Pm 0.49817 0.50184 0.50000 1.00000
  Np1 Np 0.00042 0.99959 1.00000 1.00000
  Np2 Np 0.66625 0.33375 0.00000 1.00000
  Sb1 Sb 0.58991 0.92325 0.75542 1.00000
  Sb2 Sb 0.07675 0.41009 0.24458 1.00000
  Sb3 Sb 0.91354 0.58476 0.75498 1.00000
  Sb4 Sb 0.25143 0.24687 0.75498 1.00000
  Sb5 Sb 0.41524 0.08646 0.24502 1.00000
  Sb6 Sb 0.75313 0.74857 0.24501 1.00000
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