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Na(Ca2P)2

Alexandria ALEX

Alex-ID: agm003464530 · Space group: R-3m (#166)

Basic Information

Formula
Na(Ca2P)2
Alex-ID
agm003464530
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.03
ų
Cell a
4.5694
Å
Cell b
4.5694
Å
Cell c
11.9112
Å
α angle
78.94
°
β angle
78.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ca2P)2
Na
1.00 · 14.3%
Ca
4.00 · 57.1%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.7162
eV/atom
Corrected total energy
-25.1607
eV
Raw total energy
-25.1607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9522
Total magnetisation
0.2784
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

Ca5P3 Na Ca

Computed at

2022-02-18 02:56:47.958511

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: agm003464530).

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 agm003464530
data_agm003464530
_cell_length_a     4.56938
_cell_length_b     4.56938
_cell_length_c     11.91124
_cell_angle_alpha  78.94160
_cell_angle_beta   78.94160
_cell_angle_gamma  60.00000
_cell_volume       210.02885
_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 0.50000 1.00000
  Ca1 Ca 0.69676 0.69676 0.90972 1.00000
  Ca2 Ca 0.90074 0.90074 0.29778 1.00000
  Ca3 Ca 0.30324 0.30324 0.09028 1.00000
  Ca4 Ca 0.09926 0.09926 0.70222 1.00000
  P1 P 0.60610 0.60610 0.18170 1.00000
  P2 P 0.39390 0.39390 0.81830 1.00000
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