CrCuAsPb2O9
Alexandria ALEXAlex-ID: agm005232832 · Space group: P2_1/c (#14)
Basic Information
Formula
CrCuAsPb2O9
Alex-ID
agm005232832
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
825.33
ų
Cell a
5.9643
Å
Cell b
8.5629
Å
Cell c
16.4362
Å
α angle
100.51
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrCuAsPb2O9
Cr
4.00 · 7.1%
Cu
4.00 · 7.1%
As
4.00 · 7.1%
Pb
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0182
eV/atom
Formation energy
-1.5630
eV/atom
Corrected total energy
-369.4187
eV
Raw total energy
-336.0843
eV
Electronic Structure
Indirect band gap
0.5659
eV
Direct band gap
0.5957
eV
DOS at Fermi level
-0.7646
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_28_spg14
Decomposition
CrAs2Pb5O13 Cu6PbO8 CrPbO4 As2PbO6 CuO5
Computed at
2024-10-09 17:20:04
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: agm005232832).
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 agm005232832
data_agm005232832
_cell_length_a 5.96426
_cell_length_b 8.56287
_cell_length_c 16.43621
_cell_angle_alpha 100.51020
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 825.33311
_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 0.25792 0.90036 0.84646 1.00000
Cr2 Cr 0.74208 0.09964 0.15354 1.00000
Cr3 Cr 0.75792 0.59964 0.65354 1.00000
Cr4 Cr 0.24208 0.40036 0.34646 1.00000
Cu1 Cu 0.01596 0.26505 0.74805 1.00000
Cu2 Cu 0.98404 0.73495 0.25195 1.00000
Cu3 Cu 0.51596 0.23495 0.75195 1.00000
Cu4 Cu 0.48404 0.76505 0.24805 1.00000
As1 As 0.26076 0.41697 0.91452 1.00000
As2 As 0.73924 0.58303 0.08548 1.00000
As3 As 0.76076 0.08303 0.58548 1.00000
As4 As 0.23924 0.91697 0.41452 1.00000
Pb1 Pb 0.20316 0.82569 0.62917 1.00000
Pb2 Pb 0.79684 0.17431 0.37083 1.00000
Pb3 Pb 0.70316 0.67431 0.87083 1.00000
Pb4 Pb 0.29684 0.32569 0.12917 1.00000
Pb5 Pb 0.79484 0.16377 0.93218 1.00000
Pb6 Pb 0.20516 0.83623 0.06782 1.00000
Pb7 Pb 0.29484 0.33623 0.56782 1.00000
Pb8 Pb 0.70516 0.66377 0.43218 1.00000
O1 O 0.23821 0.04610 0.79339 1.00000
O2 O 0.76179 0.95390 0.20661 1.00000
O3 O 0.73821 0.45390 0.70661 1.00000
O4 O 0.26179 0.54610 0.29339 1.00000
O5 O 0.52372 0.60363 0.59521 1.00000
O6 O 0.47628 0.39637 0.40479 1.00000
O7 O 0.02372 0.89637 0.90479 1.00000
O8 O 0.97628 0.10363 0.09521 1.00000
O9 O 0.49165 0.92451 0.90692 1.00000
O10 O 0.50835 0.07549 0.09308 1.00000
O11 O 0.99165 0.57549 0.59308 1.00000
O12 O 0.00835 0.42451 0.40692 1.00000
O13 O 0.50605 0.34163 0.86271 1.00000
O14 O 0.49395 0.65837 0.13729 1.00000
O15 O 0.00605 0.15837 0.63729 1.00000
O16 O 0.99395 0.84163 0.36271 1.00000
O17 O 0.33340 0.60927 0.95092 1.00000
O18 O 0.66660 0.39073 0.04908 1.00000
O19 O 0.83340 0.89073 0.54908 1.00000
O20 O 0.16660 0.10927 0.45092 1.00000
O21 O 0.28038 0.35068 0.72047 1.00000
O22 O 0.71962 0.64932 0.27953 1.00000
O23 O 0.78038 0.14932 0.77953 1.00000
O24 O 0.21962 0.85068 0.22047 1.00000
O25 O 0.78618 0.76673 0.71997 1.00000
O26 O 0.21382 0.23327 0.28003 1.00000
O27 O 0.28618 0.73327 0.78003 1.00000
O28 O 0.71382 0.26673 0.21997 1.00000
O29 O 0.18513 0.30607 0.98718 1.00000
O30 O 0.81487 0.69393 0.01282 1.00000
O31 O 0.68513 0.19393 0.51282 1.00000
O32 O 0.31487 0.80607 0.48718 1.00000
O33 O 0.01674 0.39676 0.85371 1.00000
O34 O 0.98326 0.60324 0.14629 1.00000
O35 O 0.51674 0.10324 0.64629 1.00000
O36 O 0.48326 0.89676 0.35371 1.00000
