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Na3(CoP)4

Alexandria ALEX

Alex-ID: agm005708967 · Space group: I-43m (#217)

Basic Information

Formula
Na3(CoP)4
Alex-ID
agm005708967
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
163.55
ų
Cell a
5.9671
Å
Cell b
5.9671
Å
Cell c
5.9671
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CoP)4
Na
3.00 · 27.3%
Co
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5160
eV/atom
Corrected total energy
-59.7674
eV
Raw total energy
-59.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Na3(CoP)4

Computed at

2023-06-29 21:00:24.525597

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: agm005708967).

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 agm005708967
data_agm005708967
_cell_length_a     5.96708
_cell_length_b     5.96708
_cell_length_c     5.96708
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       163.55485
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Co1 Co 1.00000 0.26914 1.00000 1.00000
  Co2 Co 0.00000 0.00000 0.26914 1.00000
  Co3 Co 0.26914 1.00000 0.00000 1.00000
  Co4 Co 0.73086 0.73086 0.73086 1.00000
  P1 P 0.00000 0.63103 0.00000 1.00000
  P2 P 0.63103 0.00000 1.00000 1.00000
  P3 P 1.00000 1.00000 0.63103 1.00000
  P4 P 0.36897 0.36897 0.36897 1.00000
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