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Ca2Np5Ti2

Alexandria ALEX

Alex-ID: agm009705259 · Space group: P1 (#1)

Basic Information

Formula
Ca2Np5Ti2
Alex-ID
agm009705259
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.05
ų
Cell a
5.2650
Å
Cell b
5.7556
Å
Cell c
7.2336
Å
α angle
100.60
°
β angle
93.64
°
γ angle
111.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np5Ti2
Ca
2.00 · 22.2%
Np
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4654
eV/atom
Formation energy
0.4654
eV/atom
Corrected total energy
-80.3088
eV
Raw total energy
-80.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.3904
Total magnetisation
-0.5342
μB

Additional Information

Prototype ID

A2B2C5_783_spg69

Decomposition

Ca Np Ti

Computed at

2024-04-12 00:42:42.719461

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: agm009705259).

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 agm009705259
data_agm009705259
_cell_length_a     5.26504
_cell_length_b     5.75563
_cell_length_c     7.23358
_cell_angle_alpha  100.59661
_cell_angle_beta   93.64409
_cell_angle_gamma  111.06487
_cell_volume       199.04791
_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 0.31418 0.69162 0.01657 1.00000
  Ca2 Ca 0.61731 0.32142 0.94704 1.00000
  Np1 Np 0.81049 0.60552 0.61039 1.00000
  Np2 Np 0.22718 0.37409 0.37437 1.00000
  Np3 Np 0.46948 0.80883 0.58519 1.00000
  Np4 Np 0.57192 0.17333 0.40658 1.00000
  Np5 Np 0.99462 0.07328 0.07498 1.00000
  Ti1 Ti 0.91921 0.76900 0.33261 1.00000
  Ti2 Ti 0.07561 0.18290 0.65226 1.00000
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