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Ca2Np5Ag2

Alexandria ALEX

Alex-ID: agm009794754 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Np5Ag2
Alex-ID
agm009794754
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.41
ų
Cell a
3.3445
Å
Cell b
4.3392
Å
Cell c
14.1910
Å
α angle
98.79
°
β angle
98.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np5Ag2
Ca
2.00 · 22.2%
Np
5.00 · 55.6%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3264
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-72.7844
eV
Raw total energy
-72.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.2412
Total magnetisation
0.2602
μB

Additional Information

Prototype ID

A2B2C5_790_spg65

Decomposition

Np CaAg

Computed at

2024-04-12 00:07:08.281817

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: agm009794754).

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 agm009794754
data_agm009794754
_cell_length_a     3.34448
_cell_length_b     4.33922
_cell_length_c     14.19105
_cell_angle_alpha  98.78564
_cell_angle_beta   98.17948
_cell_angle_gamma  90.00063
_cell_volume       201.41015
_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 0.59296 0.32739 0.65458 1.00000
  Ca2 Ca 0.40704 0.67261 0.34542 1.00000
  Np1 Np 0.43467 0.44222 0.88403 1.00000
  Np2 Np 0.56533 0.55778 0.11597 1.00000
  Np3 Np 0.87257 0.08300 0.16643 1.00000
  Np4 Np 0.12743 0.91700 0.83357 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.96247 0.21835 0.43680 1.00000
  Ag2 Ag 0.03753 0.78165 0.56320 1.00000
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