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Sm2Np3Ti2

Alexandria ALEX

Alex-ID: agm010051570 · Space group: Immm (#71)

Basic Information

Formula
Sm2Np3Ti2
Alex-ID
agm010051570
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.49
ų
Cell a
11.0981
Å
Cell b
11.0981
Å
Cell c
11.0981
Å
α angle
164.71
°
β angle
154.09
°
γ angle
30.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np3Ti2
Sm
2.00 · 28.6%
Np
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4513
eV/atom
Formation energy
0.4513
eV/atom
Corrected total energy
-60.8998
eV
Raw total energy
-60.8998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.2580
Total magnetisation
5.9118
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Sm Np Ti

Computed at

2024-04-06 15:03:20

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: agm010051570).

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 agm010051570
data_agm010051570
_cell_length_a     11.09808
_cell_length_b     11.09808
_cell_length_c     11.09808
_cell_angle_alpha  164.70503
_cell_angle_beta   154.08857
_cell_angle_gamma  30.22546
_cell_volume       157.49064
_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 0.70397 0.70397 0.00000 1.00000
  Sm2 Sm 0.29603 0.29603 0.00000 1.00000
  Np1 Np 0.88203 0.38203 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.11797 0.61797 0.50000 1.00000
  Ti1 Ti 0.56306 0.06306 0.50000 1.00000
  Ti2 Ti 0.43694 0.93694 0.50000 1.00000
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