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Cr6HPbSe2

Alexandria ALEX

Alex-ID: agm007282992 · Space group: Cm (#8)

Basic Information

Formula
Cr6HPbSe2
Alex-ID
agm007282992
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.26
ų
Cell a
4.0605
Å
Cell b
6.3183
Å
Cell c
6.9603
Å
α angle
93.79
°
β angle
106.97
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6HPbSe2
Cr
6.00 · 60.0%
H
1.00 · 10.0%
Pb
1.00 · 10.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3478
eV/atom
Formation energy
0.1269
eV/atom
Corrected total energy
-70.4003
eV
Raw total energy
-70.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_651_spg1

Decomposition

Cr3Se4 CrH Cr PbSe

Computed at

2025-04-29 19:04:37

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: agm007282992).

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 agm007282992
data_agm007282992
_cell_length_a     4.06047
_cell_length_b     6.31831
_cell_length_c     6.96028
_cell_angle_alpha  93.78543
_cell_angle_beta   106.96906
_cell_angle_gamma  108.68852
_cell_volume       159.26068
_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 0.37118 0.16012 0.47635 1.00000
  Cr2 Cr 0.71220 0.95815 0.35954 1.00000
  Cr3 Cr 0.96672 0.14873 0.67824 1.00000
  Cr4 Cr 0.14868 0.75405 0.43633 1.00000
  Cr5 Cr 0.41253 0.95001 0.76853 1.00000
  Cr6 Cr 0.74724 0.73663 0.64963 1.00000
  H1 H 0.22030 0.65865 0.67712 1.00000
  Pb1 Pb 0.06000 0.95170 0.06159 1.00000
  Se1 Se 0.65743 0.37802 0.83084 1.00000
  Se2 Se 0.46247 0.51943 0.29798 1.00000
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