K4Ce3Co(AsO4)6

Alexandria ALEX

Alex-ID: agm011012012 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

K4Ce3Co(AsO4)6

Alex-ID

agm011012012

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

1,301.40

Å³

Cell a

10.8811

Cell b

10.8414

Cell c

11.0321

α angle

90.00

β angle

90.16

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Ce3Co(AsO4)6

8.00 · 10.5%

6.00 · 7.9%

2.00 · 2.6%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0186

eV/atom

Formation energy

-2.3569

eV/atom

Corrected total energy

-531.5778

Raw total energy

-494.1199

Electronic Structure

Indirect band gap

0.7030

Direct band gap

0.7030

DOS at Fermi level

-1.3004

Total magnetisation

-5.9989

μB

Additional Information

Prototype ID

AB3C4D6E24_0_spg4

Decomposition

K5As3O10 K2CoAs2O7 KCe2(AsO4)3 CeO2

Computed at

2025-01-07 03:54:41.569819

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: agm011012012).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011012012
data_agm011012012
_cell_length_a     10.88108
_cell_length_b     10.84139
_cell_length_c     11.03206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.16344
_cell_angle_gamma  90.00000
_cell_volume       1301.40265
_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
  K1 K 0.19117 0.94394 0.95451 1.00000
  K2 K 0.09289 0.20815 0.27101 1.00000
  K3 K 0.90711 0.70815 0.72899 1.00000
  K4 K 0.80883 0.44394 0.04549 1.00000
  K5 K 0.67729 0.08460 0.56583 1.00000
  K6 K 0.53098 0.79583 0.17358 1.00000
  K7 K 0.46902 0.29583 0.82642 1.00000
  K8 K 0.32271 0.58460 0.43417 1.00000
  Ce1 Ce 0.15755 0.57645 0.08667 1.00000
  Ce2 Ce 0.10099 0.36487 0.64737 1.00000
  Ce3 Ce 0.89901 0.86487 0.35263 1.00000
  Ce4 Ce 0.84245 0.07645 0.91333 1.00000
  Ce5 Ce 0.64998 0.42816 0.40894 1.00000
  Ce6 Ce 0.35002 0.92816 0.59106 1.00000
  Co1 Co 0.59176 0.63821 0.86845 1.00000
  Co2 Co 0.40824 0.13821 0.13155 1.00000
  As1 As 0.22431 0.87321 0.26663 1.00000
  As2 As 0.14213 0.26661 0.95481 1.00000
  As3 As 0.02420 0.03153 0.63789 1.00000
  As4 As 0.97580 0.53153 0.36211 1.00000
  As5 As 0.85787 0.76661 0.04519 1.00000
  As6 As 0.77569 0.37321 0.73337 1.00000
  As7 As 0.70479 0.12665 0.22259 1.00000
  As8 As 0.63331 0.74319 0.55904 1.00000
  As9 As 0.51455 0.95022 0.88625 1.00000
  As10 As 0.48545 0.45022 0.11375 1.00000
  As11 As 0.36669 0.24319 0.44096 1.00000
  As12 As 0.29521 0.62665 0.77741 1.00000
  O1 O 0.20411 0.66398 0.90054 1.00000
  O2 O 0.23841 0.72419 0.20895 1.00000
  O3 O 0.22973 0.19468 0.05954 1.00000
  O4 O 0.20633 0.53778 0.67869 1.00000
  O5 O 0.20935 0.29811 0.81633 1.00000
  O6 O 0.17181 0.99936 0.68376 1.00000
  O7 O 0.07467 0.40031 0.00778 1.00000
  O8 O 0.07381 0.92422 0.25206 1.00000
  O9 O 0.00412 0.46078 0.49810 1.00000
  O10 O 0.08268 0.47733 0.26118 1.00000
  O11 O 0.00263 0.18697 0.61684 1.00000
  O12 O 0.02265 0.16447 0.92364 1.00000
  O13 O 0.97735 0.66447 0.07636 1.00000
  O14 O 0.99737 0.68697 0.38316 1.00000
  O15 O 0.91732 0.97733 0.73882 1.00000
  O16 O 0.99588 0.96078 0.50190 1.00000
  O17 O 0.92619 0.42422 0.74794 1.00000
  O18 O 0.92533 0.90031 0.99222 1.00000
  O19 O 0.82819 0.49936 0.31624 1.00000
  O20 O 0.79065 0.79811 0.18367 1.00000
  O21 O 0.79367 0.03778 0.32131 1.00000
  O22 O 0.77027 0.69468 0.94046 1.00000
  O23 O 0.76159 0.22419 0.79105 1.00000
  O24 O 0.79589 0.16398 0.09946 1.00000
  O25 O 0.73667 0.35971 0.58158 1.00000
  O26 O 0.68301 0.25840 0.30872 1.00000
  O27 O 0.76938 0.79644 0.49585 1.00000
  O28 O 0.67970 0.46219 0.81578 1.00000
  O29 O 0.65728 0.72738 0.70952 1.00000
  O30 O 0.66978 0.98543 0.90556 1.00000
  O31 O 0.59210 0.60676 0.48913 1.00000
  O32 O 0.57105 0.05380 0.19091 1.00000
  O33 O 0.57599 0.55258 0.03803 1.00000
  O34 O 0.51642 0.48507 0.26491 1.00000
  O35 O 0.49234 0.79971 0.92580 1.00000
  O36 O 0.52396 0.84778 0.51185 1.00000
  O37 O 0.47604 0.34778 0.48815 1.00000
  O38 O 0.50766 0.29971 0.07420 1.00000
  O39 O 0.48358 0.98507 0.73509 1.00000
  O40 O 0.42401 0.05258 0.96197 1.00000
  O41 O 0.42895 0.55380 0.80909 1.00000
  O42 O 0.40790 0.10676 0.51087 1.00000
  O43 O 0.33022 0.48543 0.09444 1.00000
  O44 O 0.34272 0.22738 0.29048 1.00000
  O45 O 0.32030 0.96219 0.18422 1.00000
  O46 O 0.23062 0.29644 0.50415 1.00000
  O47 O 0.31699 0.75840 0.69128 1.00000
  O48 O 0.26333 0.85971 0.41842 1.00000

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