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Ca3(NpRu2)2

Alexandria ALEX

Alex-ID: agm005647239 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(NpRu2)2
Alex-ID
agm005647239
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.06
ų
Cell a
4.2078
Å
Cell b
6.0257
Å
Cell c
9.0306
Å
α angle
102.17
°
β angle
90.00
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NpRu2)2
Ca
3.00 · 33.3%
Np
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-69.4872
eV
Raw total energy
-69.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.6187
Total magnetisation
4.3046
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Np2Ru NpRu3 Ca2NpRu2

Computed at

2023-06-26 19:52:25.294633

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: agm005647239).

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 agm005647239
data_agm005647239
_cell_length_a     4.20784
_cell_length_b     6.02567
_cell_length_c     9.03061
_cell_angle_alpha  102.16858
_cell_angle_beta   90.00000
_cell_angle_gamma  110.43591
_cell_volume       209.06197
_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 0.37228 0.74455 0.61651 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62772 0.25545 0.38349 1.00000
  Np1 Np 0.32948 0.65895 0.22180 1.00000
  Np2 Np 0.67052 0.34104 0.77820 1.00000
  Ru1 Ru 0.73380 0.46760 0.09477 1.00000
  Ru2 Ru 0.08747 0.17494 0.63570 1.00000
  Ru3 Ru 0.91253 0.82506 0.36430 1.00000
  Ru4 Ru 0.26620 0.53240 0.90523 1.00000
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