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Cr2NiPbO8

Alexandria ALEX

Alex-ID: agm013338554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cr2NiPbO8
Alex-ID
agm013338554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.91
ų
Cell a
5.1991
Å
Cell b
5.1991
Å
Cell c
7.2309
Å
α angle
88.83
°
β angle
88.83
°
γ angle
65.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2NiPbO8
Cr
2.00 · 16.7%
Ni
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5928
eV/atom
Corrected total energy
-87.5182
eV
Raw total energy
-75.7099
eV

Electronic Structure

Indirect band gap
2.1700
eV
Direct band gap
2.3203
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0259
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Cr2NiPbO8

Computed at

2024-07-19 15:26:07.488534

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: agm013338554).

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 agm013338554
data_agm013338554
_cell_length_a     5.19910
_cell_length_b     5.19910
_cell_length_c     7.23087
_cell_angle_alpha  88.83239
_cell_angle_beta   88.83239
_cell_angle_gamma  65.57219
_cell_volume       177.90658
_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 0.36214 0.36214 0.77670 1.00000
  Cr2 Cr 0.63786 0.63786 0.22330 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77785 0.28049 0.20634 1.00000
  O2 O 0.22842 0.22842 0.93860 1.00000
  O3 O 0.28631 0.28631 0.56973 1.00000
  O4 O 0.71369 0.71369 0.43027 1.00000
  O5 O 0.77158 0.77158 0.06140 1.00000
  O6 O 0.28049 0.77785 0.20634 1.00000
  O7 O 0.71951 0.22215 0.79366 1.00000
  O8 O 0.22215 0.71951 0.79366 1.00000
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