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Cr2As4PbO14

Alexandria ALEX

Alex-ID: agm020032286 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cr2As4PbO14
Alex-ID
agm020032286
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.62
ų
Cell a
5.0546
Å
Cell b
7.4541
Å
Cell c
7.9971
Å
α angle
89.99
°
β angle
92.48
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2As4PbO14
Cr
2.00 · 9.5%
As
4.00 · 19.0%
Pb
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.8480
eV/atom
Corrected total energy
-149.7756
eV
Raw total energy
-135.9175
eV

Electronic Structure

Indirect band gap
2.3521
eV
Direct band gap
2.3727
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

As2PbO6 CrAsO4

Computed at

2025-01-18 17:56:26

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: agm020032286).

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 agm020032286
data_agm020032286
_cell_length_a     5.05457
_cell_length_b     7.45408
_cell_length_c     7.99710
_cell_angle_alpha  89.99133
_cell_angle_beta   92.47901
_cell_angle_gamma  106.49450
_cell_volume       288.61504
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  As1 As 0.39245 0.76623 0.30790 1.00000
  As2 As 0.60755 0.23377 0.69210 1.00000
  As3 As 0.95399 0.37332 0.24493 1.00000
  As4 As 0.04601 0.62668 0.75507 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.48805 0.75188 0.10426 1.00000
  O2 O 0.51195 0.24812 0.89574 1.00000
  O3 O 0.17112 0.90451 0.29882 1.00000
  O4 O 0.82888 0.09549 0.70118 1.00000
  O5 O 0.64316 0.80730 0.45994 1.00000
  O6 O 0.33740 0.56103 0.78564 1.00000
  O7 O 0.66260 0.43897 0.21436 1.00000
  O8 O 0.88017 0.64856 0.93507 1.00000
  O9 O 0.11983 0.35144 0.06493 1.00000
  O10 O 0.13095 0.84407 0.67060 1.00000
  O11 O 0.86905 0.15593 0.32940 1.00000
  O12 O 0.80508 0.46024 0.62459 1.00000
  O13 O 0.19492 0.53976 0.37541 1.00000
  O14 O 0.35684 0.19270 0.54006 1.00000
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