BaCaCe8(PO4)12

Alexandria ALEX

Alex-ID: agm010860902 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaCaCe8(PO4)12

Alex-ID

agm010860902

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,207.49

Å³

Cell a

9.2579

Cell b

9.7457

Cell c

13.4201

α angle

94.25

β angle

90.00

γ angle

90.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCaCe8(PO4)12

1.00 · 1.4%

8.00 · 11.4%

12.00 · 17.1%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.0013

eV/atom

Formation energy

-3.2583

eV/atom

Corrected total energy

-582.3911

Raw total energy

-548.6811

Electronic Structure

Indirect band gap

1.3179

Direct band gap

1.3188

DOS at Fermi level

-0.0049

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC8D12E48_0_spg2

Decomposition

CeP2O7 BaCe4(PO4)6 Ce2P2O9 Ca2P2O7

Computed at

2024-10-16 11:29:12.817847

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: agm010860902).

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 agm010860902
data_agm010860902
_cell_length_a     9.25792
_cell_length_b     9.74566
_cell_length_c     13.42007
_cell_angle_alpha  94.24766
_cell_angle_beta   90.00138
_cell_angle_gamma  90.07938
_cell_volume       1207.49260
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00201 0.72164 0.64546 1.00000
  Ce2 Ce 0.49738 0.21220 0.13973 1.00000
  Ce3 Ce 0.99799 0.27836 0.35454 1.00000
  Ce4 Ce 0.50262 0.78780 0.86027 1.00000
  Ce5 Ce 0.50688 0.20248 0.64452 1.00000
  Ce6 Ce 0.99586 0.69387 0.16035 1.00000
  Ce7 Ce 0.49312 0.79752 0.35548 1.00000
  Ce8 Ce 0.00414 0.30613 0.83965 1.00000
  P1 P 0.21842 0.00437 0.75500 1.00000
  P2 P 0.70310 0.49565 0.26613 1.00000
  P3 P 0.63548 0.84699 0.60548 1.00000
  P4 P 0.13089 0.33905 0.10446 1.00000
  P5 P 0.15704 0.62743 0.39717 1.00000
  P6 P 0.65561 0.13932 0.89276 1.00000
  P7 P 0.78158 0.99563 0.24500 1.00000
  P8 P 0.29690 0.50435 0.73387 1.00000
  P9 P 0.36452 0.15301 0.39452 1.00000
  P10 P 0.86911 0.66095 0.89554 1.00000
  P11 P 0.84296 0.37257 0.60283 1.00000
  P12 P 0.34439 0.86068 0.10724 1.00000
  O1 O 0.35896 0.01882 0.10732 1.00000
  O2 O 0.87116 0.52825 0.62329 1.00000
  O3 O 0.68962 0.07512 0.17238 1.00000
  O4 O 0.19599 0.59226 0.67299 1.00000
  O5 O 0.43683 0.20204 0.29991 1.00000
  O6 O 0.94610 0.74096 0.81528 1.00000
  O7 O 0.64104 0.98118 0.89268 1.00000
  O8 O 0.12884 0.47175 0.37671 1.00000
  O9 O 0.31038 0.92488 0.82762 1.00000
  O10 O 0.80401 0.40774 0.32701 1.00000
  O11 O 0.56317 0.79796 0.70009 1.00000
  O12 O 0.05390 0.25904 0.18472 1.00000
  O13 O 0.06755 0.69029 0.48555 1.00000
  O14 O 0.57226 0.21074 0.98144 1.00000
  O15 O 0.13972 0.90634 0.67777 1.00000
  O16 O 0.62025 0.40473 0.18657 1.00000
  O17 O 0.80089 0.83514 0.61084 1.00000
  O18 O 0.29636 0.33066 0.11446 1.00000
  O19 O 0.93245 0.30971 0.51445 1.00000
  O20 O 0.42774 0.78926 0.01856 1.00000
  O21 O 0.86028 0.09366 0.32223 1.00000
  O22 O 0.37975 0.59527 0.81343 1.00000
  O23 O 0.19911 0.16486 0.38916 1.00000
  O24 O 0.70364 0.66934 0.88554 1.00000
  O25 O 0.89535 0.91019 0.18112 1.00000
  O26 O 0.40603 0.42927 0.65920 1.00000
  O27 O 0.42345 0.24734 0.48515 1.00000
  O28 O 0.91576 0.72674 0.00007 1.00000
  O29 O 0.67778 0.35374 0.57988 1.00000
  O30 O 0.18058 0.82469 0.09767 1.00000
  O31 O 0.10465 0.08981 0.81888 1.00000
  O32 O 0.59397 0.57073 0.34080 1.00000
  O33 O 0.57655 0.75266 0.51485 1.00000
  O34 O 0.08424 0.27326 0.99993 1.00000
  O35 O 0.32222 0.64626 0.42012 1.00000
  O36 O 0.81942 0.17531 0.90233 1.00000
  O37 O 0.31284 0.10384 0.69707 1.00000
  O38 O 0.79301 0.60489 0.21453 1.00000
  O39 O 0.59623 0.99968 0.59216 1.00000
  O40 O 0.08462 0.49255 0.11344 1.00000
  O41 O 0.59688 0.19222 0.79403 1.00000
  O42 O 0.11854 0.70337 0.30294 1.00000
  O43 O 0.68716 0.89616 0.30293 1.00000
  O44 O 0.20699 0.39511 0.78547 1.00000
  O45 O 0.40377 0.00032 0.40784 1.00000
  O46 O 0.91538 0.50745 0.88656 1.00000
  O47 O 0.40312 0.80778 0.20597 1.00000
  O48 O 0.88146 0.29663 0.69706 1.00000

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