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Ca3Np3In4

Alexandria ALEX

Alex-ID: agm008645708 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Np3In4
Alex-ID
agm008645708
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
300.47
ų
Cell a
9.3723
Å
Cell b
9.3723
Å
Cell c
3.6432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Np3In4
Ca
3.00 · 30.0%
Np
3.00 · 30.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5203
eV/atom
Formation energy
0.2138
eV/atom
Corrected total energy
-53.7688
eV
Raw total energy
-53.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.6734
Total magnetisation
6.9508
μB

Additional Information

Prototype ID

A3B3C4_28_spg38

Decomposition

CaIn2 Np CaIn

Computed at

2024-06-28 23:18:41.360921

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: agm008645708).

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 agm008645708
data_agm008645708
_cell_length_a     9.37226
_cell_length_b     9.37226
_cell_length_c     3.64316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.12565
_cell_volume       300.47264
_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 0.83977 0.16023 0.50000 1.00000
  Ca2 Ca 0.68289 0.62113 0.50000 1.00000
  Ca3 Ca 0.37887 0.31711 0.50000 1.00000
  Np1 Np 0.04876 0.64602 0.00000 1.00000
  Np2 Np 0.35398 0.95124 0.00000 1.00000
  Np3 Np 0.16281 0.83719 0.50000 1.00000
  In1 In 0.67237 0.32763 0.00000 1.00000
  In2 In 0.37443 0.62557 0.00000 1.00000
  In3 In 0.12196 0.13584 0.00000 1.00000
  In4 In 0.86416 0.87804 0.00000 1.00000
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