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Ca3(NpIr2)2

Alexandria ALEX

Alex-ID: agm005668996 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(NpIr2)2
Alex-ID
agm005668996
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.33
ų
Cell a
4.3125
Å
Cell b
5.9264
Å
Cell c
9.0999
Å
α angle
100.64
°
β angle
90.00
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NpIr2)2
Ca
3.00 · 33.3%
Np
2.00 · 22.2%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.3069
eV/atom
Corrected total energy
-70.0936
eV
Raw total energy
-70.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.0659
Total magnetisation
6.3162
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

Ca2NpIr3 Ca3Ir Np

Computed at

2023-06-26 19:22:44.058863

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: agm005668996).

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 agm005668996
data_agm005668996
_cell_length_a     4.31255
_cell_length_b     5.92640
_cell_length_c     9.09989
_cell_angle_alpha  100.64135
_cell_angle_beta   89.99999
_cell_angle_gamma  111.33633
_cell_volume       212.33378
_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 0.37095 0.74191 0.61190 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62905 0.25809 0.38810 1.00000
  Np1 Np 0.33036 0.66072 0.21739 1.00000
  Np2 Np 0.66964 0.33928 0.78261 1.00000
  Ir1 Ir 0.71857 0.43714 0.09253 1.00000
  Ir2 Ir 0.08466 0.16933 0.62331 1.00000
  Ir3 Ir 0.91534 0.83067 0.37669 1.00000
  Ir4 Ir 0.28143 0.56286 0.90747 1.00000
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