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Ce3(NpTi)4

Alexandria ALEX

Alex-ID: agm010058286 · Space group: P1 (#1)

Basic Information

Formula
Ce3(NpTi)4
Alex-ID
agm010058286
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.60
ų
Cell a
3.3445
Å
Cell b
6.0712
Å
Cell c
11.9591
Å
α angle
81.82
°
β angle
82.65
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NpTi)4
Ce
3.00 · 27.3%
Np
4.00 · 36.4%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
0.2526
eV/atom
Corrected total energy
-98.3657
eV
Raw total energy
-98.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
27.2729
Total magnetisation
5.2208
μB

Additional Information

Prototype ID

A3B4C4_35_spg2

Decomposition

Ce Np Ti

Computed at

2024-04-06 15:04:07

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: agm010058286).

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 agm010058286
data_agm010058286
_cell_length_a     3.34450
_cell_length_b     6.07124
_cell_length_c     11.95913
_cell_angle_alpha  81.81792
_cell_angle_beta   82.65474
_cell_angle_gamma  73.60206
_cell_volume       229.59977
_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
  Ce1 Ce 0.39257 0.11394 0.27752 1.00000
  Ce2 Ce 0.68106 0.88905 0.72158 1.00000
  Ce3 Ce 0.69806 0.00169 0.00092 1.00000
  Np1 Np 0.75392 0.41600 0.06383 1.00000
  Np2 Np 0.22593 0.58769 0.93502 1.00000
  Np3 Np 0.51286 0.55882 0.62783 1.00000
  Np4 Np 0.56698 0.43880 0.37311 1.00000
  Ti1 Ti 0.10846 0.67621 0.21477 1.00000
  Ti2 Ti 0.17559 0.17727 0.54060 1.00000
  Ti3 Ti 0.89710 0.82073 0.45839 1.00000
  Ti4 Ti 0.98762 0.31965 0.78642 1.00000
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