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Pm3(NpAu)2

Alexandria ALEX

Alex-ID: agm008736655 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(NpAu)2
Alex-ID
agm008736655
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.97
ų
Cell a
6.9275
Å
Cell b
6.9275
Å
Cell c
9.4351
Å
α angle
61.54
°
β angle
61.54
°
γ angle
29.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NpAu)2
Pm
3.00 · 42.9%
Np
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4255
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-47.0608
eV
Raw total energy
-47.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.4008
Total magnetisation
9.0950
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Pm2Au Np PmAu

Computed at

2024-07-13 02:24:13.924189

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: agm008736655).

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 agm008736655
data_agm008736655
_cell_length_a     6.92754
_cell_length_b     6.92754
_cell_length_c     9.43514
_cell_angle_alpha  61.54491
_cell_angle_beta   61.54491
_cell_angle_gamma  29.31863
_cell_volume       192.96592
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.59958 0.59958 0.56390 1.00000
  Pm3 Pm 0.40042 0.40042 0.43610 1.00000
  Np1 Np 0.82772 0.82772 0.86672 1.00000
  Np2 Np 0.17228 0.17228 0.13328 1.00000
  Au1 Au 0.81544 0.81544 0.24464 1.00000
  Au2 Au 0.18456 0.18456 0.75536 1.00000
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