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Na3Cu7P4

Alexandria ALEX

Alex-ID: agm005698714 · Space group: C2/m (#12)

Basic Information

Formula
Na3Cu7P4
Alex-ID
agm005698714
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.22
ų
Cell a
3.9673
Å
Cell b
7.6908
Å
Cell c
7.7253
Å
α angle
70.80
°
β angle
75.12
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cu7P4
Na
3.00 · 21.4%
Cu
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-56.6584
eV
Raw total energy
-56.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
4.5251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Na3Cu3P2 Na(CuP)2 Cu

Computed at

2023-06-29 17:00:59.463935

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: agm005698714).

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 agm005698714
data_agm005698714
_cell_length_a     3.96729
_cell_length_b     7.69080
_cell_length_c     7.72527
_cell_angle_alpha  70.80434
_cell_angle_beta   75.12129
_cell_angle_gamma  75.05306
_cell_volume       211.21891
_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 0.32001 0.18388 0.17610 1.00000
  Na2 Na 0.67999 0.81612 0.82390 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.30610 0.85953 0.52827 1.00000
  Cu2 Cu 0.49521 0.24728 0.76231 1.00000
  Cu3 Cu 0.83616 0.41823 0.90944 1.00000
  Cu4 Cu 0.69390 0.14047 0.47173 1.00000
  Cu5 Cu 0.16384 0.58177 0.09056 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50479 0.75272 0.23769 1.00000
  P1 P 0.66755 0.44356 0.22134 1.00000
  P2 P 0.33245 0.55644 0.77866 1.00000
  P3 P 0.89203 0.89685 0.31909 1.00000
  P4 P 0.10797 0.10315 0.68091 1.00000
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