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Cr6HPb2O

Alexandria ALEX

Alex-ID: agm007384170 · Space group: Fm-3m (#225)

Basic Information

Formula
Cr6HPb2O
Alex-ID
agm007384170
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
171.41
ų
Cell a
6.2298
Å
Cell b
6.2298
Å
Cell c
6.2298
Å
α angle
119.83
°
β angle
119.83
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6HPb2O
Cr
6.00 · 60.0%
H
1.00 · 10.0%
Pb
2.00 · 20.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5264
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-72.2261
eV
Raw total energy
-59.4458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.4552
Total magnetisation
25.0746
μB

Additional Information

Prototype ID

ABC2D6_378_spg139

Decomposition

CrHO2 CrH Cr Pb

Computed at

2024-03-06 03:29:02.286363

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: agm007384170).

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 agm007384170
data_agm007384170
_cell_length_a     6.22983
_cell_length_b     6.22983
_cell_length_c     6.22983
_cell_angle_alpha  119.82631
_cell_angle_beta   119.82631
_cell_angle_gamma  90.30110
_cell_volume       171.41349
_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 0.24917 0.24917 0.00000 1.00000
  Cr2 Cr 0.75083 0.75083 0.00000 1.00000
  Cr3 Cr 0.75011 0.24989 0.00000 1.00000
  Cr4 Cr 0.75011 0.75011 0.50022 1.00000
  Cr5 Cr 0.24989 0.24989 0.49978 1.00000
  Cr6 Cr 0.24989 0.75011 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
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