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Sm4Np3Ti4

Alexandria ALEX

Alex-ID: agm009609869 · Space group: Cm (#8)

Basic Information

Formula
Sm4Np3Ti4
Alex-ID
agm009609869
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
260.85
ų
Cell a
4.8095
Å
Cell b
6.1723
Å
Cell c
9.9202
Å
α angle
91.57
°
β angle
104.05
°
γ angle
112.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Np3Ti4
Sm
4.00 · 36.4%
Np
3.00 · 27.3%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3804
eV/atom
Formation energy
0.3804
eV/atom
Corrected total energy
-85.1116
eV
Raw total energy
-85.1116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
23.5221
Total magnetisation
5.2442
μB

Additional Information

Prototype ID

A3B4C4_579_spg8

Decomposition

Sm Np Ti

Computed at

2024-04-06 15:04:03

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: agm009609869).

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 agm009609869
data_agm009609869
_cell_length_a     4.80945
_cell_length_b     6.17228
_cell_length_c     9.92022
_cell_angle_alpha  91.57258
_cell_angle_beta   104.05026
_cell_angle_gamma  112.82994
_cell_volume       260.84693
_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 0.84620 0.60966 0.08352 1.00000
  Sm2 Sm 0.15453 0.47156 0.83803 1.00000
  Sm3 Sm 0.54534 0.50585 0.58680 1.00000
  Sm4 Sm 0.87246 0.38271 0.36337 1.00000
  Np1 Np 0.55481 0.83982 0.27183 1.00000
  Np2 Np 0.43704 0.06373 0.80857 1.00000
  Np3 Np 0.53608 0.01488 0.05788 1.00000
  Ti1 Ti 0.16343 0.19193 0.13528 1.00000
  Ti2 Ti 0.82035 0.04850 0.58836 1.00000
  Ti3 Ti 0.18863 0.96481 0.41077 1.00000
  Ti4 Ti 0.88128 0.90641 0.85558 1.00000
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