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Na(Cu2P)2

Alexandria ALEX

Alex-ID: agm039909458 · Space group: Cmmm (#65)

Basic Information

Formula
Na(Cu2P)2
Alex-ID
agm039909458
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.46
ų
Cell a
6.7687
Å
Cell b
6.7687
Å
Cell c
3.9458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cu2P)2
Na
1.00 · 14.3%
Cu
4.00 · 57.1%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-29.7115
eV
Raw total energy
-29.7115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Na(CuP)2 Cu

Computed at

2024-11-02 02:53:16.076948

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: agm039909458).

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 agm039909458
data_agm039909458
_cell_length_a     6.76867
_cell_length_b     6.76867
_cell_length_c     3.94578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.23923
_cell_volume       100.46170
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.18381 0.81619 0.50000 1.00000
  Cu2 Cu 0.31850 0.68150 0.00000 1.00000
  Cu3 Cu 0.81619 0.18381 0.50000 1.00000
  Cu4 Cu 0.68150 0.31850 0.00000 1.00000
  P1 P 0.41043 0.58957 0.50000 1.00000
  P2 P 0.58957 0.41043 0.50000 1.00000
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