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Ca2Np2In5

Alexandria ALEX

Alex-ID: agm009779676 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Np2In5
Alex-ID
agm009779676
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.18
ų
Cell a
6.0453
Å
Cell b
6.0453
Å
Cell c
11.6619
Å
α angle
75.28
°
β angle
75.28
°
γ angle
34.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np2In5
Ca
2.00 · 22.2%
Np
2.00 · 22.2%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-44.8008
eV
Raw total energy
-44.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.7094
Total magnetisation
1.8986
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

CaIn2 In Np

Computed at

2024-03-23 13:38:36.770988

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: agm009779676).

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 agm009779676
data_agm009779676
_cell_length_a     6.04534
_cell_length_b     6.04534
_cell_length_c     11.66186
_cell_angle_alpha  75.27509
_cell_angle_beta   75.27509
_cell_angle_gamma  34.75477
_cell_volume       234.18420
_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 0.67214 0.67214 0.13951 1.00000
  Ca2 Ca 0.32786 0.32786 0.86049 1.00000
  Np1 Np 0.70574 0.70574 0.45953 1.00000
  Np2 Np 0.29426 0.29426 0.54047 1.00000
  In1 In 0.99149 0.99149 0.63412 1.00000
  In2 In 0.00851 0.00851 0.36588 1.00000
  In3 In 0.63765 0.63765 0.76220 1.00000
  In4 In 0.36235 0.36235 0.23780 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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