Na2U7Co(PO4)12

Alexandria ALEX

Alex-ID: agm010932987 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2U7Co(PO4)12

Alex-ID

agm010932987

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,136.42

Å³

Cell a

9.2649

Cell b

9.4048

Cell c

13.0432

α angle

89.28

β angle

90.02

γ angle

89.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2U7Co(PO4)12

2.00 · 2.9%

7.00 · 10.0%

1.00 · 1.4%

12.00 · 17.1%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.0102

eV/atom

Formation energy

-3.0560

eV/atom

Corrected total energy

-605.6132

Raw total energy

-570.0293

Electronic Structure

Indirect band gap

0.0038

Direct band gap

0.0038

DOS at Fermi level

27.0266

Total magnetisation

9.8626

μB

Additional Information

Prototype ID

AB2C7D12E48_0_spg1

Decomposition

Na2UP2O9 NaPO3 U2(PO4)3 NaCoPO4

Computed at

2024-10-03 08:22:08.607611

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: agm010932987).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010932987
data_agm010932987
_cell_length_a     9.26490
_cell_length_b     9.40482
_cell_length_c     13.04322
_cell_angle_alpha  89.28009
_cell_angle_beta   90.01509
_cell_angle_gamma  89.84670
_cell_volume       1136.42316
_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 0.69684 0.78925 0.65435 1.00000
  Na2 Na 0.88643 0.28222 0.75154 1.00000
  U1 U 0.24824 0.53223 0.38789 1.00000
  U2 U 0.25041 0.03637 0.12036 1.00000
  U3 U 0.25125 0.96515 0.61679 1.00000
  U4 U 0.24449 0.46892 0.88122 1.00000
  U5 U 0.74682 0.53494 0.11493 1.00000
  U6 U 0.74525 0.96083 0.89047 1.00000
  U7 U 0.75327 0.03711 0.38888 1.00000
  Co1 Co 0.74635 0.46432 0.60236 1.00000
  P1 P 0.02660 0.25707 0.51001 1.00000
  P2 P 0.11144 0.10621 0.85600 1.00000
  P3 P 0.10924 0.39120 0.14580 1.00000
  P4 P 0.39561 0.88780 0.35851 1.00000
  P5 P 0.40351 0.61045 0.64269 1.00000
  P6 P 0.45738 0.74976 0.00363 1.00000
  P7 P 0.53190 0.25148 0.99610 1.00000
  P8 P 0.60940 0.11767 0.64713 1.00000
  P9 P 0.61119 0.39053 0.36046 1.00000
  P10 P 0.89069 0.88781 0.15098 1.00000
  P11 P 0.87643 0.60512 0.84672 1.00000
  P12 P 0.96516 0.74403 0.50573 1.00000
  O1 O 0.05876 0.65634 0.42992 1.00000
  O2 O 0.06908 0.82850 0.57769 1.00000
  O3 O 0.05580 0.90902 0.15144 1.00000
  O4 O 0.04446 0.58883 0.85193 1.00000
  O5 O 0.13294 0.34861 0.44445 1.00000
  O6 O 0.17221 0.43148 0.03893 1.00000
  O7 O 0.16542 0.07188 0.96516 1.00000
  O8 O 0.12081 0.14519 0.57057 1.00000
  O9 O 0.14553 0.23281 0.16938 1.00000
  O10 O 0.13386 0.26642 0.83011 1.00000
  O11 O 0.17425 0.48670 0.22906 1.00000
  O12 O 0.18740 0.00988 0.77819 1.00000
  O13 O 0.33467 0.98570 0.27264 1.00000
  O14 O 0.32803 0.52417 0.73021 1.00000
  O15 O 0.37355 0.77329 0.66052 1.00000
  O16 O 0.35474 0.73123 0.33829 1.00000
  O17 O 0.32788 0.56922 0.54046 1.00000
  O18 O 0.35794 0.84753 0.06667 1.00000
  O19 O 0.32876 0.93536 0.46147 1.00000
  O20 O 0.36333 0.64969 0.93954 1.00000
  O21 O 0.44285 0.09999 0.64269 1.00000
  O22 O 0.44352 0.41315 0.35977 1.00000
  O23 O 0.44107 0.15862 0.07038 1.00000
  O24 O 0.43187 0.33420 0.92139 1.00000
  O25 O 0.55465 0.66492 0.07847 1.00000
  O26 O 0.55008 0.84116 0.92943 1.00000
  O27 O 0.56488 0.58759 0.63933 1.00000
  O28 O 0.56126 0.90237 0.36325 1.00000
  O29 O 0.62476 0.35505 0.05831 1.00000
  O30 O 0.68219 0.44043 0.45630 1.00000
  O31 O 0.67332 0.05150 0.54688 1.00000
  O32 O 0.63536 0.15636 0.93353 1.00000
  O33 O 0.65960 0.26736 0.66587 1.00000
  O34 O 0.63696 0.22722 0.34245 1.00000
  O35 O 0.67053 0.47272 0.26400 1.00000
  O36 O 0.66684 0.01264 0.73453 1.00000
  O37 O 0.82054 0.98648 0.23035 1.00000
  O38 O 0.81068 0.50612 0.76942 1.00000
  O39 O 0.85384 0.73014 0.17211 1.00000
  O40 O 0.83773 0.76464 0.82118 1.00000
  O41 O 0.83124 0.92874 0.04233 1.00000
  O42 O 0.81910 0.57582 0.95885 1.00000
  O43 O 0.86040 0.65593 0.56812 1.00000
  O44 O 0.88024 0.85768 0.43983 1.00000
  O45 O 0.94357 0.40912 0.14239 1.00000
  O46 O 0.94529 0.08163 0.84923 1.00000
  O47 O 0.93116 0.17378 0.43265 1.00000
  O48 O 0.93923 0.34337 0.58510 1.00000

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