Ce8FeCu2(AsO4)12

Alexandria ALEX

Alex-ID: agm010949532 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ce8FeCu2(AsO4)12

Alex-ID

agm010949532

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,291.95

Å³

Cell a

9.6300

Cell b

9.6647

Cell c

16.7838

α angle

91.83

β angle

105.43

γ angle

119.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce8FeCu2(AsO4)12

8.00 · 11.3%

1.00 · 1.4%

2.00 · 2.8%

12.00 · 16.9%

48.00 · 67.6%

Energy & Stability

Energy above hull

0.0160

eV/atom

Formation energy

-2.3938

eV/atom

Corrected total energy

-528.0043

Raw total energy

-491.5614

Electronic Structure

Indirect band gap

0.2263

Direct band gap

0.2279

DOS at Fermi level

10.2681

Total magnetisation

4.1835

μB

Additional Information

Prototype ID

AB2C8D12E48_0_spg2

Decomposition

CeAs2O7 Fe2Cu(As2O7)2 Ce2As2O9 CuO As2O3

Computed at

2024-12-13 19:26:27.626100

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: agm010949532).

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 agm010949532
data_agm010949532
_cell_length_a     9.63002
_cell_length_b     9.66474
_cell_length_c     16.78383
_cell_angle_alpha  91.82894
_cell_angle_beta   105.43228
_cell_angle_gamma  119.05738
_cell_volume       1291.95328
_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
  Ce1 Ce 0.86693 0.96182 0.31541 1.00000
  Ce2 Ce 0.62447 0.29158 0.42096 1.00000
  Ce3 Ce 0.86185 0.44374 0.81857 1.00000
  Ce4 Ce 0.65126 0.78174 0.93704 1.00000
  Ce5 Ce 0.37553 0.70842 0.57904 1.00000
  Ce6 Ce 0.13307 0.03818 0.68459 1.00000
  Ce7 Ce 0.34874 0.21826 0.06296 1.00000
  Ce8 Ce 0.13815 0.55626 0.18143 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.93330 0.27786 0.65454 1.00000
  Cu2 Cu 0.06670 0.72214 0.34546 1.00000
  As1 As 0.25287 0.00963 0.48412 1.00000
  As2 As 0.95313 0.58503 0.61715 1.00000
  As3 As 0.53539 0.52568 0.26433 1.00000
  As4 As 0.46461 0.47432 0.73567 1.00000
  As5 As 0.04687 0.41497 0.38285 1.00000
  As6 As 0.25770 0.53913 0.98157 1.00000
  As7 As 0.74713 0.99037 0.51588 1.00000
  As8 As 0.95077 0.10054 0.12304 1.00000
  As9 As 0.52410 0.00978 0.78545 1.00000
  As10 As 0.47590 0.99022 0.21455 1.00000
  As11 As 0.04923 0.89946 0.87696 1.00000
  As12 As 0.74230 0.46087 0.01843 1.00000
  O1 O 0.67833 0.12226 0.49356 1.00000
  O2 O 0.51731 0.13910 0.29056 1.00000
  O3 O 0.07858 0.90783 0.39098 1.00000
  O4 O 0.87762 0.39361 0.40763 1.00000
  O5 O 0.19042 0.04806 0.56421 1.00000
  O6 O 0.39288 0.18199 0.46114 1.00000
  O7 O 0.93365 0.46075 0.69368 1.00000
  O8 O 0.76879 0.48703 0.53659 1.00000
  O9 O 0.62608 0.43766 0.75573 1.00000
  O10 O 0.55047 0.45106 0.35470 1.00000
  O11 O 0.27645 0.30464 0.72543 1.00000
  O12 O 0.01018 0.23096 0.34329 1.00000
  O13 O 0.67747 0.59811 0.00079 1.00000
  O14 O 0.98982 0.76904 0.65671 1.00000
  O15 O 0.72355 0.69536 0.27457 1.00000
  O16 O 0.44953 0.54894 0.64530 1.00000
  O17 O 0.37392 0.56234 0.24427 1.00000
  O18 O 0.50647 0.61253 0.81965 1.00000
  O19 O 0.23121 0.51297 0.46341 1.00000
  O20 O 0.10782 0.46533 0.88501 1.00000
  O21 O 0.89483 0.88381 0.91623 1.00000
  O22 O 0.06635 0.53925 0.30632 1.00000
  O23 O 0.18356 0.55989 0.05998 1.00000
  O24 O 0.60712 0.81801 0.53886 1.00000
  O25 O 0.42469 0.72835 0.98450 1.00000
  O26 O 0.80958 0.95194 0.43579 1.00000
  O27 O 0.94754 0.99065 0.20105 1.00000
  O28 O 0.12238 0.60639 0.59237 1.00000
  O29 O 0.92142 0.09217 0.60902 1.00000
  O30 O 0.75567 0.00028 0.04480 1.00000
  O31 O 0.48269 0.86090 0.70944 1.00000
  O32 O 0.63626 0.95124 0.23991 1.00000
  O33 O 0.54022 0.95468 0.88434 1.00000
  O34 O 0.28718 0.82549 0.20861 1.00000
  O35 O 0.00701 0.71158 0.84241 1.00000
  O36 O 0.32167 0.87774 0.50644 1.00000
  O37 O 0.99299 0.28842 0.15759 1.00000
  O38 O 0.71282 0.17451 0.79139 1.00000
  O39 O 0.45978 0.04532 0.11566 1.00000
  O40 O 0.36374 0.04876 0.76009 1.00000
  O41 O 0.24433 0.99972 0.95520 1.00000
  O42 O 0.05246 0.00935 0.79895 1.00000
  O43 O 0.57531 0.27165 0.01550 1.00000
  O44 O 0.81644 0.44011 0.94002 1.00000
  O45 O 0.10517 0.11619 0.08377 1.00000
  O46 O 0.89218 0.53467 0.11499 1.00000
  O47 O 0.49353 0.38747 0.18035 1.00000
  O48 O 0.32253 0.40189 0.99921 1.00000

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