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NaCePCO7

Alexandria ALEX

Alex-ID: agm003227702 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaCePCO7
Alex-ID
agm003227702
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
311.45
ų
Cell a
7.0214
Å
Cell b
4.4434
Å
Cell c
10.0512
Å
α angle
83.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCePCO7
Na
2.00 · 9.1%
Ce
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-2.7661
eV/atom
Corrected total energy
-174.0425
eV
Raw total energy
-164.2104
eV

Electronic Structure

Indirect band gap
1.1891
eV
Direct band gap
1.2444
eV
DOS at Fermi level
-0.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_23_spg4

Decomposition

Na2CO3 NaCe2(PO4)3 CeO2 CO2

Computed at

2021-12-10 02:38:37.582607

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: agm003227702).

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 agm003227702
data_agm003227702
_cell_length_a     7.02144
_cell_length_b     4.44336
_cell_length_c     10.05118
_cell_angle_alpha  83.30483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.44643
_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 0.72965 0.97750 0.87051 1.00000
  Na2 Na 0.22965 0.02250 0.12949 1.00000
  Ce1 Ce 0.22733 0.20591 0.67041 1.00000
  Ce2 Ce 0.72733 0.79409 0.32959 1.00000
  P1 P 0.72692 0.33336 0.59056 1.00000
  P2 P 0.22692 0.66664 0.40944 1.00000
  C1 C 0.22759 0.49216 0.91639 1.00000
  C2 C 0.72759 0.50784 0.08361 1.00000
  O1 O 0.73104 0.42580 0.96853 1.00000
  O2 O 0.22019 0.19963 0.90123 1.00000
  O3 O 0.23167 0.66496 0.80105 1.00000
  O4 O 0.90455 0.21640 0.67340 1.00000
  O5 O 0.55013 0.21694 0.67453 1.00000
  O6 O 0.22585 0.75874 0.55417 1.00000
  O7 O 0.72724 0.68257 0.56292 1.00000
  O8 O 0.22724 0.31743 0.43708 1.00000
  O9 O 0.72585 0.24126 0.44583 1.00000
  O10 O 0.05013 0.78306 0.32547 1.00000
  O11 O 0.40455 0.78360 0.32660 1.00000
  O12 O 0.73167 0.33504 0.19895 1.00000
  O13 O 0.72019 0.80037 0.09877 1.00000
  O14 O 0.23104 0.57420 0.03147 1.00000
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