Navigation

HEAS Data Platform · Materials Science Database

Sm2(NpTi)3

Alexandria ALEX

Alex-ID: agm010070772 · Space group: Immm (#71)

Basic Information

Formula
Sm2(NpTi)3
Alex-ID
agm010070772
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.17
ų
Cell a
10.9550
Å
Cell b
10.9550
Å
Cell c
4.8345
Å
α angle
77.31
°
β angle
77.31
°
γ angle
17.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(NpTi)3
Sm
2.00 · 25.0%
Np
3.00 · 37.5%
Ti
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3455
eV/atom
Formation energy
0.3455
eV/atom
Corrected total energy
-69.1902
eV
Raw total energy
-69.1902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.3005
Total magnetisation
5.5047
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

Sm Np Ti

Computed at

2024-03-19 03:20:45

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: agm010070772).

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 agm010070772
data_agm010070772
_cell_length_a     10.95505
_cell_length_b     10.95505
_cell_length_c     4.83455
_cell_angle_alpha  77.30574
_cell_angle_beta   77.30574
_cell_angle_gamma  17.82615
_cell_volume       173.16948
_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 0.22542 0.22542 0.27461 1.00000
  Sm2 Sm 0.77458 0.77458 0.72539 1.00000
  Np1 Np 0.59104 0.59104 0.40965 1.00000
  Np2 Np 0.40896 0.40896 0.59035 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.11598 0.11598 0.88467 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.88402 0.88402 0.11533 1.00000
Get direct link