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Ca2(NpRu)3

Alexandria ALEX

Alex-ID: agm009569727 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2(NpRu)3
Alex-ID
agm009569727
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
333.10
ų
Cell a
7.9179
Å
Cell b
7.9179
Å
Cell c
13.8184
Å
α angle
87.28
°
β angle
87.28
°
γ angle
156.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(NpRu)3
Ca
4.00 · 25.0%
Np
6.00 · 37.5%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
0.1307
eV/atom
Corrected total energy
-139.2158
eV
Raw total energy
-139.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.2203
Total magnetisation
3.8088
μB

Additional Information

Prototype ID

A2B3C3_221_spg63

Decomposition

Np2Ru Ca2NpRu2

Computed at

2024-04-12 04:42:40.593011

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: agm009569727).

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 agm009569727
data_agm009569727
_cell_length_a     7.91793
_cell_length_b     7.91793
_cell_length_c     13.81843
_cell_angle_alpha  87.27731
_cell_angle_beta   87.27731
_cell_angle_gamma  156.69659
_cell_volume       333.10490
_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 0.36978 0.35863 0.38112 1.00000
  Ca2 Ca 0.35863 0.36978 0.88112 1.00000
  Ca3 Ca 0.64137 0.63022 0.11888 1.00000
  Ca4 Ca 0.63022 0.64137 0.61888 1.00000
  Np1 Np 0.13809 0.61704 0.87197 1.00000
  Np2 Np 0.61704 0.13809 0.37197 1.00000
  Np3 Np 0.38296 0.86191 0.62803 1.00000
  Np4 Np 0.86191 0.38296 0.12803 1.00000
  Np5 Np 0.68231 0.31769 0.75000 1.00000
  Np6 Np 0.31769 0.68231 0.25000 1.00000
  Ru1 Ru 0.39091 0.08460 0.01854 1.00000
  Ru2 Ru 0.08460 0.39091 0.51854 1.00000
  Ru3 Ru 0.91540 0.60909 0.48146 1.00000
  Ru4 Ru 0.60909 0.91540 0.98146 1.00000
  Ru5 Ru 0.87197 0.12803 0.75000 1.00000
  Ru6 Ru 0.12803 0.87197 0.25000 1.00000
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