Navigation

HEAS Data Platform · Materials Science Database

CsGaSb2Pb

Alexandria ALEX

Alex-ID: agm004996331 · Space group: Cmme (#67)

Basic Information

Formula
CsGaSb2Pb
Alex-ID
agm004996331
Elements
4
Sites
10
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
413.13
ų
Cell a
7.1352
Å
Cell b
8.7206
Å
Cell c
7.3157
Å
α angle
114.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaSb2Pb
Cs
2.00 · 20.0%
Ga
2.00 · 20.0%
Sb
4.00 · 40.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.1081
eV/atom
Corrected total energy
-32.7590
eV
Raw total energy
-32.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
2.3782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1632_spg67

Decomposition

CsSbPb GaSb

Computed at

2022-07-04 06:56:28.411408

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: agm004996331).

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 agm004996331
data_agm004996331
_cell_length_a     7.13521
_cell_length_b     8.72061
_cell_length_c     7.31566
_cell_angle_alpha  114.82841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.13034
_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
  Cs1 Cs 0.24766 0.50000 0.75000 1.00000
  Cs2 Cs 0.75234 0.50000 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.76178 0.76206 0.88146 1.00000
  Sb2 Sb 0.76178 0.23794 0.61854 1.00000
  Sb3 Sb 0.23822 0.76206 0.38146 1.00000
  Sb4 Sb 0.23822 0.23794 0.11854 1.00000
  Pb1 Pb 0.49969 0.00000 0.25000 1.00000
  Pb2 Pb 0.50031 0.00000 0.75000 1.00000
Get direct link