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Na3CdP2HO8

Alexandria ALEX

Alex-ID: agm006316675 · Space group: P-1 (#2)

Basic Information

Formula
Na3CdP2HO8
Alex-ID
agm006316675
Elements
5
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.02
ų
Cell a
5.3759
Å
Cell b
5.3900
Å
Cell c
7.0368
Å
α angle
90.68
°
β angle
92.23
°
γ angle
116.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CdP2HO8
Na
3.00 · 20.0%
Cd
1.00 · 6.7%
P
2.00 · 13.3%
H
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.3843
eV/atom
Corrected total energy
-94.3701
eV
Raw total energy
-88.7517
eV

Electronic Structure

Indirect band gap
3.6741
eV
Direct band gap
3.7896
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E8_13_spg12

Decomposition

Na2PHO4 NaCdPO4

Computed at

2024-04-07 09:52:26

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: agm006316675).

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 agm006316675
data_agm006316675
_cell_length_a     5.37588
_cell_length_b     5.38995
_cell_length_c     7.03683
_cell_angle_alpha  90.68477
_cell_angle_beta   92.23398
_cell_angle_gamma  116.63740
_cell_volume       182.01853
_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 0.65534 0.28758 0.76981 1.00000
  Na2 Na 0.34466 0.71242 0.23019 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66073 0.36226 0.24901 1.00000
  P2 P 0.33927 0.63774 0.75099 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  O1 O 0.76463 0.24484 0.08677 1.00000
  O2 O 0.23537 0.75516 0.91323 1.00000
  O3 O 0.77023 0.68194 0.23468 1.00000
  O4 O 0.22977 0.31806 0.76532 1.00000
  O5 O 0.77934 0.30934 0.44655 1.00000
  O6 O 0.22066 0.69066 0.55345 1.00000
  O7 O 0.66198 0.78523 0.74856 1.00000
  O8 O 0.33802 0.21477 0.25144 1.00000
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