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Ca4Np3Nb

Alexandria ALEX

Alex-ID: agm012722341 · Space group: Pmmn (#59)

Basic Information

Formula
Ca4Np3Nb
Alex-ID
agm012722341
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
493.88
ų
Cell a
3.5830
Å
Cell b
9.9104
Å
Cell c
13.9088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Np3Nb
Ca
8.00 · 50.0%
Np
6.00 · 37.5%
Nb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3696
eV/atom
Formation energy
0.3696
eV/atom
Corrected total energy
-107.8861
eV
Raw total energy
-107.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
25.7520
Total magnetisation
2.3274
μB

Additional Information

Prototype ID

AB3C4_2033_spg59

Decomposition

Ca Np Nb

Computed at

2024-05-28 15:29:54.904938

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: agm012722341).

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 agm012722341
data_agm012722341
_cell_length_a     3.58298
_cell_length_b     9.91037
_cell_length_c     13.90882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.88364
_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 0.00000 0.48013 1.00000
  Ca2 Ca 0.00000 0.00000 0.23308 1.00000
  Ca3 Ca 0.50000 0.68483 0.30604 1.00000
  Ca4 Ca 0.00000 0.81517 0.69396 1.00000
  Ca5 Ca 0.50000 0.50000 0.76692 1.00000
  Ca6 Ca 0.00000 0.50000 0.51987 1.00000
  Ca7 Ca 0.00000 0.18483 0.69396 1.00000
  Ca8 Ca 0.50000 0.31517 0.30604 1.00000
  Np1 Np 0.00000 0.00000 0.99260 1.00000
  Np2 Np 0.50000 0.74714 0.94237 1.00000
  Np3 Np 0.00000 0.75286 0.05763 1.00000
  Np4 Np 0.50000 0.50000 0.00740 1.00000
  Np5 Np 0.00000 0.24714 0.05763 1.00000
  Np6 Np 0.50000 0.25286 0.94237 1.00000
  Nb1 Nb 0.50000 0.00000 0.83658 1.00000
  Nb2 Nb 0.00000 0.50000 0.16342 1.00000
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