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Ca3(NpRu)2

Alexandria ALEX

Alex-ID: agm009677945 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(NpRu)2
Alex-ID
agm009677945
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.38
ų
Cell a
6.4791
Å
Cell b
6.4791
Å
Cell c
8.3091
Å
α angle
103.53
°
β angle
103.53
°
γ angle
30.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NpRu)2
Ca
3.00 · 42.9%
Np
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
0.1224
eV/atom
Corrected total energy
-49.5827
eV
Raw total energy
-49.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.8566
Total magnetisation
3.5216
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

Np2Ru Ca Ca2NpRu2

Computed at

2024-03-10 05:58:18.577498

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: agm009677945).

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 agm009677945
data_agm009677945
_cell_length_a     6.47906
_cell_length_b     6.47906
_cell_length_c     8.30911
_cell_angle_alpha  103.52742
_cell_angle_beta   103.52742
_cell_angle_gamma  30.42720
_cell_volume       171.37972
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.38644 0.38644 0.07958 1.00000
  Ca3 Ca 0.61356 0.61356 0.92042 1.00000
  Np1 Np 0.26417 0.26417 0.61363 1.00000
  Np2 Np 0.73583 0.73583 0.38637 1.00000
  Ru1 Ru 0.09598 0.09598 0.22915 1.00000
  Ru2 Ru 0.90402 0.90402 0.77085 1.00000
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