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Sm4NpO10

Alexandria ALEX

Alex-ID: agm005995028 · Space group: I4/m (#87)

Basic Information

Formula
Sm4NpO10
Alex-ID
agm005995028
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
204.12
ų
Cell a
5.4457
Å
Cell b
6.7004
Å
Cell c
6.7004
Å
α angle
80.49
°
β angle
66.02
°
γ angle
66.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4NpO10
Sm
4.00 · 26.7%
Np
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-3.5193
eV/atom
Corrected total energy
-134.2064
eV
Raw total energy
-127.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.4051
Total magnetisation
0.7372
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

SmNpO5 Sm6NpO12 SmO2

Computed at

2023-08-08 10:37:48.367592

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: agm005995028).

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 agm005995028
data_agm005995028
_cell_length_a     5.44573
_cell_length_b     6.70043
_cell_length_c     6.70043
_cell_angle_alpha  80.49477
_cell_angle_beta   66.02290
_cell_angle_gamma  66.02291
_cell_volume       204.11558
_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 0.40110 0.79767 0.40014 1.00000
  Sm2 Sm 0.80123 0.59986 0.79767 1.00000
  Sm3 Sm 0.19877 0.40014 0.20233 1.00000
  Sm4 Sm 0.59890 0.20233 0.59986 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67329 0.27884 0.91186 1.00000
  O3 O 0.04787 0.08814 0.27884 1.00000
  O4 O 0.41485 0.91186 0.72116 1.00000
  O5 O 0.86399 0.72116 0.08814 1.00000
  O6 O 0.32671 0.72116 0.08814 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13601 0.27884 0.91186 1.00000
  O9 O 0.58515 0.08814 0.27884 1.00000
  O10 O 0.95213 0.91186 0.72116 1.00000
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