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Ca4Np3Ru4

Alexandria ALEX

Alex-ID: agm010048331 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Np3Ru4
Alex-ID
agm010048331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.64
ų
Cell a
3.2596
Å
Cell b
9.9507
Å
Cell c
8.1173
Å
α angle
79.93
°
β angle
78.41
°
γ angle
80.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Np3Ru4
Ca
4.00 · 36.4%
Np
3.00 · 27.3%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.0552
eV/atom
Corrected total energy
-83.3262
eV
Raw total energy
-83.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.9231
Total magnetisation
0.2152
μB

Additional Information

Prototype ID

A3B4C4_367_spg2

Decomposition

Np2Ru Ca Ca2NpRu2

Computed at

2024-04-12 01:14:49.873899

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: agm010048331).

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 agm010048331
data_agm010048331
_cell_length_a     3.25958
_cell_length_b     9.95073
_cell_length_c     8.11727
_cell_angle_alpha  79.92808
_cell_angle_beta   78.41196
_cell_angle_gamma  80.51545
_cell_volume       251.63961
_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 0.45242 0.40633 0.68816 1.00000
  Ca2 Ca 0.20190 0.68788 0.90680 1.00000
  Ca3 Ca 0.54758 0.59367 0.31184 1.00000
  Ca4 Ca 0.79810 0.31212 0.09320 1.00000
  Np1 Np 0.28729 0.89818 0.52750 1.00000
  Np2 Np 0.71271 0.10182 0.47250 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.14153 0.30682 0.41045 1.00000
  Ru2 Ru 0.85847 0.69318 0.58955 1.00000
  Ru3 Ru 0.96245 0.87092 0.20430 1.00000
  Ru4 Ru 0.03755 0.12908 0.79570 1.00000
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