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K3AsPbCO7

Alexandria ALEX

Alex-ID: agm010973575 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3AsPbCO7
Alex-ID
agm010973575
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
472.53
ų
Cell a
7.5974
Å
Cell b
6.1184
Å
Cell c
10.1944
Å
α angle
85.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AsPbCO7
K
6.00 · 23.1%
As
2.00 · 7.7%
Pb
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.0019
eV/atom
Corrected total energy
-163.2409
eV
Raw total energy
-153.4088
eV

Electronic Structure

Indirect band gap
3.7724
eV
Direct band gap
3.8707
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_26_spg4

Decomposition

K3AsPbCO7

Computed at

2024-08-25 00:06:09.347461

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: agm010973575).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010973575
data_agm010973575
_cell_length_a     7.59742
_cell_length_b     6.11840
_cell_length_c     10.19443
_cell_angle_alpha  85.67895
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.53141
_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 0.52997 0.00334 0.97164 1.00000
  K2 K 0.82459 0.51852 0.85843 1.00000
  K3 K 0.52568 0.52202 0.52003 1.00000
  K4 K 0.02568 0.47798 0.47997 1.00000
  K5 K 0.32459 0.48148 0.14157 1.00000
  K6 K 0.02997 0.99666 0.02836 1.00000
  As1 As 0.76480 0.98666 0.67789 1.00000
  As2 As 0.26480 0.01334 0.32211 1.00000
  Pb1 Pb 0.22987 0.90561 0.67311 1.00000
  Pb2 Pb 0.72987 0.09439 0.32689 1.00000
  C1 C 0.24622 0.49031 0.83329 1.00000
  C2 C 0.74622 0.50969 0.16671 1.00000
  O1 O 0.26871 0.30335 0.89641 1.00000
  O2 O 0.20820 0.66580 0.89503 1.00000
  O3 O 0.82218 0.09938 0.82032 1.00000
  O4 O 0.56920 0.84443 0.70161 1.00000
  O5 O 0.25806 0.51517 0.70373 1.00000
  O6 O 0.92101 0.79355 0.63976 1.00000
  O7 O 0.75688 0.19250 0.55092 1.00000
  O8 O 0.25688 0.80750 0.44908 1.00000
  O9 O 0.42101 0.20645 0.36024 1.00000
  O10 O 0.75806 0.48483 0.29627 1.00000
  O11 O 0.06920 0.15557 0.29839 1.00000
  O12 O 0.32218 0.90062 0.17968 1.00000
  O13 O 0.70820 0.33420 0.10497 1.00000
  O14 O 0.76871 0.69665 0.10359 1.00000
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