Ca4CeU3Ni4(PbO9)2

Alexandria ALEX

Alex-ID: agm010404448 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca4CeU3Ni4(PbO9)2

Alex-ID

agm010404448

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

450.01

Å³

Cell a

3.8579

Cell b

7.7669

Cell c

15.2829

α angle

97.31

β angle

97.71

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4CeU3Ni4(PbO9)2

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

2.00 · 6.3%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.3911

eV/atom

Formation energy

-2.5151

eV/atom

Corrected total energy

-248.0911

Raw total energy

-226.7939

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0216

DOS at Fermi level

25.2847

Total magnetisation

14.0146

μB

Additional Information

Prototype ID

AB2C3D4E4F18_0_spg1

Decomposition

CaUO4 CeO2 NiO Ca3UO6 Ni PbO

Computed at

2024-06-01 03:34:32.200483

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: agm010404448).

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 agm010404448
data_agm010404448
_cell_length_a     3.85787
_cell_length_b     7.76688
_cell_length_c     15.28286
_cell_angle_alpha  97.31472
_cell_angle_beta   97.70975
_cell_angle_gamma  90.10101
_cell_volume       450.01462
_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
  Ca1 Ca 0.32022 0.69138 0.83989 1.00000
  Ca2 Ca 0.36195 0.24065 0.85032 1.00000
  Ca3 Ca 0.48043 0.27132 0.16465 1.00000
  Ca4 Ca 0.51844 0.82088 0.15724 1.00000
  Ce1 Ce 0.71690 0.35014 0.40686 1.00000
  U1 U 0.31160 0.14425 0.58668 1.00000
  U2 U 0.31316 0.64593 0.59058 1.00000
  U3 U 0.71731 0.84887 0.41112 1.00000
  Ni1 Ni 0.86457 0.42437 0.71598 1.00000
  Ni2 Ni 0.88593 0.93281 0.71820 1.00000
  Ni3 Ni 0.15570 0.57394 0.27959 1.00000
  Ni4 Ni 0.13610 0.06684 0.28308 1.00000
  Pb1 Pb 0.95983 0.99875 0.98694 1.00000
  Pb2 Pb 0.97867 0.50904 0.01607 1.00000
  O1 O 0.35025 0.41914 0.68274 1.00000
  O2 O 0.36848 0.91671 0.67130 1.00000
  O3 O 0.87349 0.67260 0.69271 1.00000
  O4 O 0.86119 0.16895 0.67878 1.00000
  O5 O 0.68850 0.59062 0.32802 1.00000
  O6 O 0.65550 0.06739 0.31331 1.00000
  O7 O 0.16229 0.32566 0.29976 1.00000
  O8 O 0.17085 0.82874 0.31836 1.00000
  O9 O 0.33554 0.25332 0.00519 1.00000
  O10 O 0.33619 0.75313 0.99730 1.00000
  O11 O 0.92652 0.45285 0.84863 1.00000
  O12 O 0.12604 0.96966 0.84149 1.00000
  O13 O 0.29086 0.55027 0.15817 1.00000
  O14 O 0.06509 0.02426 0.15018 1.00000
  O15 O 0.26884 0.37239 0.50187 1.00000
  O16 O 0.26257 0.87014 0.49643 1.00000
  O17 O 0.76981 0.63161 0.50916 1.00000
  O18 O 0.76718 0.11340 0.49941 1.00000

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