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Ca4Np4Ti3

Alexandria ALEX

Alex-ID: agm009798804 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Np4Ti3
Alex-ID
agm009798804
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.01
ų
Cell a
3.4290
Å
Cell b
7.0783
Å
Cell c
14.9670
Å
α angle
85.97
°
β angle
124.87
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Np4Ti3
Ca
4.00 · 36.4%
Np
4.00 · 36.4%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5197
eV/atom
Formation energy
0.5197
eV/atom
Corrected total energy
-77.7388
eV
Raw total energy
-77.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
26.2253
Total magnetisation
10.3760
μB

Additional Information

Prototype ID

A3B4C4_28_spg1

Decomposition

Ca Np Ti

Computed at

2024-04-12 00:30:32.226830

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: agm009798804).

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 agm009798804
data_agm009798804
_cell_length_a     3.42900
_cell_length_b     7.07827
_cell_length_c     14.96700
_cell_angle_alpha  85.96962
_cell_angle_beta   124.87356
_cell_angle_gamma  104.06780
_cell_volume       288.01496
_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 0.42101 0.35101 0.89801 1.00000
  Ca2 Ca 0.57899 0.64899 0.10199 1.00000
  Ca3 Ca 0.17307 0.53307 0.36303 1.00000
  Ca4 Ca 0.82693 0.46693 0.63697 1.00000
  Np1 Np 0.96651 0.82769 0.82051 1.00000
  Np2 Np 0.71585 0.09793 0.46662 1.00000
  Np3 Np 0.28415 0.90207 0.53338 1.00000
  Np4 Np 0.03349 0.17231 0.17949 1.00000
  Ti1 Ti 0.29759 0.07371 0.70421 1.00000
  Ti2 Ti 0.70241 0.92629 0.29579 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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