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Li2CaNpI8

Alexandria ALEX

Alex-ID: agm004914616 · Space group: P2/m (#10)

Basic Information

Formula
Li2CaNpI8
Alex-ID
agm004914616
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
484.95
ų
Cell a
7.5735
Å
Cell b
7.1901
Å
Cell c
8.9468
Å
α angle
89.90
°
β angle
89.90
°
γ angle
95.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaNpI8
Li
2.00 · 16.7%
Ca
1.00 · 8.3%
Np
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.0795
eV/atom
Corrected total energy
-44.1260
eV
Raw total energy
-44.1260
eV

Electronic Structure

Indirect band gap
0.2376
eV
Direct band gap
0.2389
eV
DOS at Fermi level
4.0803
Total magnetisation
2.9993
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

CaNpI6 LiI

Computed at

2023-01-01 22:26:18.574807

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: agm004914616).

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 agm004914616
data_agm004914616
_cell_length_a     7.57354
_cell_length_b     7.19006
_cell_length_c     8.94683
_cell_angle_alpha  89.89976
_cell_angle_beta   89.89770
_cell_angle_gamma  95.49650
_cell_volume       484.95085
_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
  Li1 Li 0.49822 0.49920 0.72721 1.00000
  Li2 Li 0.50178 0.50080 0.27279 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16186 0.77138 0.23761 1.00000
  I2 I 0.67203 0.72678 0.00060 1.00000
  I3 I 0.83798 0.22858 0.23749 1.00000
  I4 I 0.83814 0.22862 0.76239 1.00000
  I5 I 0.32797 0.27322 0.99940 1.00000
  I6 I 0.16202 0.77142 0.76251 1.00000
  I7 I 0.66271 0.72606 0.50070 1.00000
  I8 I 0.33729 0.27394 0.49930 1.00000
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