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Pm3(Np2Sc)2

Alexandria ALEX

Alex-ID: agm012016122 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(Np2Sc)2
Alex-ID
agm012016122
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.60
ų
Cell a
6.0439
Å
Cell b
5.2235
Å
Cell c
8.6910
Å
α angle
101.49
°
β angle
92.22
°
γ angle
122.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Np2Sc)2
Pm
3.00 · 33.3%
Np
4.00 · 44.4%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
0.2177
eV/atom
Corrected total energy
-76.7183
eV
Raw total energy
-76.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.2654
Total magnetisation
1.9641
μB

Additional Information

Prototype ID

A2B3C4_2629_spg2

Decomposition

Pm Np Sc

Computed at

2024-06-01 18:28:16.219670

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: agm012016122).

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 agm012016122
data_agm012016122
_cell_length_a     6.04391
_cell_length_b     5.22355
_cell_length_c     8.69100
_cell_angle_alpha  101.49332
_cell_angle_beta   92.21881
_cell_angle_gamma  122.35727
_cell_volume       223.60026
_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 0.36655 0.74587 0.19615 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.63345 0.25413 0.80385 1.00000
  Np1 Np 0.12733 0.78480 0.55111 1.00000
  Np2 Np 0.71273 0.75342 0.56784 1.00000
  Np3 Np 0.28727 0.24658 0.43216 1.00000
  Np4 Np 0.87267 0.21520 0.44889 1.00000
  Sc1 Sc 0.25830 0.51782 0.78884 1.00000
  Sc2 Sc 0.74170 0.48218 0.21116 1.00000
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