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SmNp(CoP)4

Alexandria ALEX

Alex-ID: agm022015305 · Space group: P4/mmm (#123)

Basic Information

Formula
SmNp(CoP)4
Alex-ID
agm022015305
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.31
ų
Cell a
3.8289
Å
Cell b
3.8289
Å
Cell c
9.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNp(CoP)4
Sm
1.00 · 10.0%
Np
1.00 · 10.0%
Co
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.8711
eV/atom
Corrected total energy
-76.5097
eV
Raw total energy
-76.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7252
Total magnetisation
6.2527
μB

Additional Information

Prototype ID

ABC4D4_26_spg123

Decomposition

Sm(CoP)2 SmNp3(CoP)8

Computed at

2024-12-09 09:34:16

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: agm022015305).

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 agm022015305
data_agm022015305
_cell_length_a     3.82886
_cell_length_b     3.82886
_cell_length_c     9.63926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.31320
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.24843 1.00000
  Co2 Co 0.50000 0.00000 0.75157 1.00000
  Co3 Co 0.50000 0.00000 0.24843 1.00000
  Co4 Co 0.00000 0.50000 0.75157 1.00000
  P1 P 0.00000 0.00000 0.12569 1.00000
  P2 P 0.50000 0.50000 0.63133 1.00000
  P3 P 0.50000 0.50000 0.36867 1.00000
  P4 P 0.00000 0.00000 0.87431 1.00000
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