K4H4WC8(N4O)2

Alexandria ALEX

Alex-ID: agm006229043 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

K4H4WC8(N4O)2

Alex-ID

agm006229043

Elements

Sites

108

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

1,779.27

Å³

Cell a

8.8305

Cell b

11.9150

Cell c

16.9107

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4H4WC8(N4O)2

16.00 · 14.8%

4.00 · 3.7%

32.00 · 29.6%

8.00 · 7.4%

Energy & Stability

Energy above hull

0.2532

eV/atom

Formation energy

-0.4256

eV/atom

Corrected total energy

-756.5606

Raw total energy

-733.5382

Electronic Structure

Indirect band gap

2.8934

Direct band gap

2.8934

DOS at Fermi level

0.0000

Total magnetisation

0.1419

μB

Additional Information

Prototype ID

AB2C4D4E8F8_1_spg62

Decomposition

KCNO K2CN2 H3N KC2N3 W2N3 C

Computed at

2024-11-07 12:17:05

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: agm006229043).

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 agm006229043
data_agm006229043
_cell_length_a     8.83054
_cell_length_b     11.91500
_cell_length_c     16.91068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1779.27296
_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 0.53491 0.25000 0.35837 1.00000
  K2 K 0.96509 0.25000 0.85837 1.00000
  K3 K 0.46509 0.75000 0.64163 1.00000
  K4 K 0.03491 0.75000 0.14163 1.00000
  K5 K 0.01447 0.25000 0.45570 1.00000
  K6 K 0.48553 0.25000 0.95570 1.00000
  K7 K 0.98553 0.75000 0.54430 1.00000
  K8 K 0.51447 0.75000 0.04430 1.00000
  K9 K 0.81512 0.05245 0.64690 1.00000
  K10 K 0.68488 0.44755 0.14690 1.00000
  K11 K 0.18488 0.55245 0.35310 1.00000
  K12 K 0.31512 0.94755 0.85310 1.00000
  K13 K 0.18488 0.94755 0.35310 1.00000
  K14 K 0.31512 0.55245 0.85310 1.00000
  K15 K 0.81512 0.44755 0.64690 1.00000
  K16 K 0.68488 0.05245 0.14690 1.00000
  H1 H 0.84325 0.00958 0.43105 1.00000
  H2 H 0.65675 0.49042 0.93105 1.00000
  H3 H 0.15675 0.50958 0.56895 1.00000
  H4 H 0.34325 0.99042 0.06895 1.00000
  H5 H 0.15675 0.99042 0.56895 1.00000
  H6 H 0.34325 0.50958 0.06895 1.00000
  H7 H 0.84325 0.49042 0.43105 1.00000
  H8 H 0.65675 0.00958 0.93105 1.00000
  H9 H 0.84244 0.06633 0.34910 1.00000
  H10 H 0.65756 0.43367 0.84910 1.00000
  H11 H 0.15756 0.56633 0.65090 1.00000
  H12 H 0.34244 0.93367 0.15090 1.00000
  H13 H 0.15756 0.93367 0.65090 1.00000
  H14 H 0.34244 0.56633 0.15090 1.00000
  H15 H 0.84244 0.43367 0.34910 1.00000
  H16 H 0.65756 0.06633 0.84910 1.00000
  W1 W 0.39582 0.25000 0.63568 1.00000
  W2 W 0.10418 0.25000 0.13568 1.00000
  W3 W 0.60418 0.75000 0.36432 1.00000
  W4 W 0.89582 0.75000 0.86432 1.00000
  C1 C 0.14878 0.25000 0.63924 1.00000
  C2 C 0.35122 0.25000 0.13924 1.00000
  C3 C 0.85122 0.75000 0.36076 1.00000
  C4 C 0.64878 0.75000 0.86076 1.00000
  C5 C 0.59452 0.25000 0.71527 1.00000
  C6 C 0.90548 0.25000 0.21527 1.00000
  C7 C 0.40548 0.75000 0.28473 1.00000
  C8 C 0.09452 0.75000 0.78473 1.00000
  C9 C 0.59710 0.25000 0.55974 1.00000
  C10 C 0.90290 0.25000 0.05974 1.00000
  C11 C 0.40290 0.75000 0.44026 1.00000
  C12 C 0.09710 0.75000 0.94026 1.00000
  C13 C 0.31723 0.25000 0.75886 1.00000
  C14 C 0.18277 0.25000 0.25886 1.00000
  C15 C 0.68277 0.75000 0.24114 1.00000
  C16 C 0.81723 0.75000 0.74114 1.00000
  C17 C 0.41897 0.42554 0.67149 1.00000
  C18 C 0.08103 0.07446 0.17149 1.00000
  C19 C 0.58103 0.92554 0.32851 1.00000
  C20 C 0.91897 0.57446 0.82851 1.00000
  C21 C 0.58103 0.57446 0.32851 1.00000
  C22 C 0.91897 0.92554 0.82851 1.00000
  C23 C 0.41897 0.07446 0.67149 1.00000
  C24 C 0.08103 0.42554 0.17149 1.00000
  C25 C 0.32486 0.36066 0.53763 1.00000
  C26 C 0.17514 0.13934 0.03763 1.00000
  C27 C 0.67514 0.86066 0.46237 1.00000
  C28 C 0.82486 0.63934 0.96237 1.00000
  C29 C 0.67514 0.63934 0.46237 1.00000
  C30 C 0.82486 0.86066 0.96237 1.00000
  C31 C 0.32486 0.13934 0.53763 1.00000
  C32 C 0.17514 0.36066 0.03763 1.00000
  N1 N 0.80220 0.25000 0.25916 1.00000
  N2 N 0.69780 0.25000 0.75916 1.00000
  N3 N 0.19780 0.75000 0.74084 1.00000
  N4 N 0.30220 0.75000 0.24084 1.00000
  N5 N 0.70445 0.25000 0.51841 1.00000
  N6 N 0.79555 0.25000 0.01841 1.00000
  N7 N 0.29555 0.75000 0.48159 1.00000
  N8 N 0.20445 0.75000 0.98159 1.00000
  N9 N 0.22335 0.25000 0.32502 1.00000
  N10 N 0.27665 0.25000 0.82502 1.00000
  N11 N 0.77665 0.75000 0.67498 1.00000
  N12 N 0.72335 0.75000 0.17498 1.00000
  N13 N 0.01547 0.25000 0.63722 1.00000
  N14 N 0.48453 0.25000 0.13722 1.00000
  N15 N 0.98453 0.75000 0.36278 1.00000
  N16 N 0.51547 0.75000 0.86278 1.00000
  N17 N 0.56944 0.48011 0.30857 1.00000
  N18 N 0.93056 0.01989 0.80857 1.00000
  N19 N 0.43056 0.98011 0.69143 1.00000
  N20 N 0.06944 0.51989 0.19143 1.00000
  N21 N 0.43056 0.51989 0.69143 1.00000
  N22 N 0.06944 0.98011 0.19143 1.00000
  N23 N 0.56944 0.01989 0.30857 1.00000
  N24 N 0.93056 0.48011 0.80857 1.00000
  N25 N 0.27614 0.42026 0.48836 1.00000
  N26 N 0.22386 0.07974 0.98836 1.00000
  N27 N 0.72386 0.92026 0.51164 1.00000
  N28 N 0.77614 0.57974 0.01164 1.00000
  N29 N 0.72386 0.57974 0.51164 1.00000
  N30 N 0.77614 0.92026 0.01164 1.00000
  N31 N 0.27614 0.07974 0.48836 1.00000
  N32 N 0.22386 0.42026 0.98836 1.00000
  O1 O 0.90819 0.05215 0.39444 1.00000
  O2 O 0.59181 0.44785 0.89444 1.00000
  O3 O 0.09181 0.55215 0.60556 1.00000
  O4 O 0.40819 0.94785 0.10556 1.00000
  O5 O 0.09181 0.94785 0.60556 1.00000
  O6 O 0.40819 0.55215 0.10556 1.00000
  O7 O 0.90819 0.44785 0.39444 1.00000
  O8 O 0.59181 0.05215 0.89444 1.00000

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