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CaNp2Ru3

Alexandria ALEX

Alex-ID: agm034988079 · Space group: P6/mmm (#191)

Basic Information

Formula
CaNp2Ru3
Alex-ID
agm034988079
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
126.48
ų
Cell a
6.0445
Å
Cell b
6.0445
Å
Cell c
3.9974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNp2Ru3
Ca
1.00 · 16.7%
Np
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-55.5973
eV
Raw total energy
-55.5973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2161
Total magnetisation
5.1373
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Np2Ru NpRu3 Ca2NpRu2

Computed at

2024-09-13 13:36:50.898121

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: agm034988079).

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 agm034988079
data_agm034988079
_cell_length_a     6.04453
_cell_length_b     6.04453
_cell_length_c     3.99737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.48235
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33333 0.66667 0.00000 1.00000
  Np2 Np 0.66667 0.33333 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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