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Ca3(NpTi)2

Alexandria ALEX

Alex-ID: agm010122683 · Space group: P-1 (#2)

Basic Information

Formula
Ca3(NpTi)2
Alex-ID
agm010122683
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.33
ų
Cell a
3.2835
Å
Cell b
8.2792
Å
Cell c
8.6023
Å
α angle
122.49
°
β angle
98.85
°
γ angle
91.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NpTi)2
Ca
3.00 · 42.9%
Np
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5518
eV/atom
Formation energy
0.5518
eV/atom
Corrected total energy
-43.8148
eV
Raw total energy
-43.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.6691
Total magnetisation
4.3044
μB

Additional Information

Prototype ID

A2B2C3_1616_spg12

Decomposition

Ca Np Ti

Computed at

2024-03-03 06:33:32.467575

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: agm010122683).

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 agm010122683
data_agm010122683
_cell_length_a     3.28351
_cell_length_b     8.27917
_cell_length_c     8.60227
_cell_angle_alpha  122.48832
_cell_angle_beta   98.84987
_cell_angle_gamma  91.32291
_cell_volume       193.33056
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.65034 0.75204 0.79766 1.00000
  Ca3 Ca 0.34966 0.24796 0.20234 1.00000
  Np1 Np 0.70724 0.08216 0.65570 1.00000
  Np2 Np 0.29276 0.91784 0.34430 1.00000
  Ti1 Ti 0.02900 0.70792 0.42548 1.00000
  Ti2 Ti 0.97100 0.29208 0.57452 1.00000
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