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Na9CeP4ClO16

Alexandria ALEX

Alex-ID: agm010820394 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na9CeP4ClO16
Alex-ID
agm010820394
Elements
5
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
449.80
ų
Cell a
5.5744
Å
Cell b
9.1797
Å
Cell c
9.4211
Å
α angle
110.91
°
β angle
92.43
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na9CeP4ClO16
Na
9.00 · 29.0%
Ce
1.00 · 3.2%
P
4.00 · 12.9%
Cl
1.00 · 3.2%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.6990
eV/atom
Corrected total energy
-203.6987
eV
Raw total energy
-192.4620
eV

Electronic Structure

Indirect band gap
1.3156
eV
Direct band gap
1.3178
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0995
μB

Additional Information

Prototype ID

ABC4D9E16_0_spg1

Decomposition

Na4P2O7 CeO2 NaCl

Computed at

2024-11-08 07:08:57.824168

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: agm010820394).

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 agm010820394
data_agm010820394
_cell_length_a     5.57443
_cell_length_b     9.17967
_cell_length_c     9.42115
_cell_angle_alpha  110.91039
_cell_angle_beta   92.42997
_cell_angle_gamma  90.43180
_cell_volume       449.80498
_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 0.51987 0.64620 0.40627 1.00000
  Na2 Na 0.41789 0.98064 0.35943 1.00000
  Na3 Na 0.49230 0.52585 0.00008 1.00000
  Na4 Na 0.05400 0.82696 0.56961 1.00000
  Na5 Na 0.46329 0.35855 0.58872 1.00000
  Na6 Na 0.92160 0.18755 0.41450 1.00000
  Na7 Na 0.95737 0.56395 0.82242 1.00000
  Na8 Na 0.05180 0.44723 0.16563 1.00000
  Na9 Na 0.54320 0.07782 0.75051 1.00000
  Ce1 Ce 0.01399 0.00322 0.99912 1.00000
  P1 P 0.53656 0.25477 0.18583 1.00000
  P2 P 0.95433 0.79042 0.24596 1.00000
  P3 P 0.47782 0.75854 0.79651 1.00000
  P4 P 0.04466 0.20984 0.73101 1.00000
  Cl1 Cl 0.01075 0.50334 0.49699 1.00000
  O1 O 0.76375 0.83894 0.36804 1.00000
  O2 O 0.79927 0.21916 0.12596 1.00000
  O3 O 0.52262 0.21908 0.33286 1.00000
  O4 O 0.01932 0.94514 0.21111 1.00000
  O5 O 0.22891 0.79012 0.87580 1.00000
  O6 O 0.67332 0.87292 0.90721 1.00000
  O7 O 0.19069 0.74710 0.31187 1.00000
  O8 O 0.86713 0.65671 0.09911 1.00000
  O9 O 0.54512 0.59099 0.77524 1.00000
  O10 O 0.45766 0.80052 0.65260 1.00000
  O11 O 0.79685 0.24739 0.67406 1.00000
  O12 O 0.21784 0.14501 0.59787 1.00000
  O13 O 0.15973 0.35053 0.86153 1.00000
  O14 O 0.35678 0.14242 0.06038 1.00000
  O15 O 0.99577 0.06749 0.78810 1.00000
  O16 O 0.47880 0.42260 0.20068 1.00000
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