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NaCu5P2

Alexandria ALEX

Alex-ID: agm003475853 · Space group: Immm (#71)

Basic Information

Formula
NaCu5P2
Alex-ID
agm003475853
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.00
ų
Cell a
3.8791
Å
Cell b
5.8915
Å
Cell c
5.8915
Å
α angle
70.24
°
β angle
70.78
°
γ angle
70.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu5P2
Na
1.00 · 12.5%
Cu
5.00 · 62.5%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-33.7609
eV
Raw total energy
-33.7609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
2.3770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Na(CuP)2 Cu

Computed at

2022-02-21 05:42:16.436532

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: agm003475853).

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 agm003475853
data_agm003475853
_cell_length_a     3.87913
_cell_length_b     5.89153
_cell_length_c     5.89153
_cell_angle_alpha  70.23978
_cell_angle_beta   70.77903
_cell_angle_gamma  70.77903
_cell_volume       115.99951
_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 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.65755 0.52390 0.16100 1.00000
  Cu3 Cu 0.34245 0.47610 0.83900 1.00000
  Cu4 Cu 0.34245 0.83900 0.47610 1.00000
  Cu5 Cu 0.65755 0.16100 0.52390 1.00000
  P1 P 0.74278 0.75722 0.75722 1.00000
  P2 P 0.25722 0.24278 0.24278 1.00000
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