Navigation

HEAS Data Platform · Materials Science Database

Ba2CePbSe5

Alexandria ALEX

Alex-ID: agm005157477 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CePbSe5
Alex-ID
agm005157477
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.42
ų
Cell a
4.4928
Å
Cell b
9.6215
Å
Cell c
14.0466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CePbSe5
Ba
4.00 · 22.2%
Ce
2.00 · 11.1%
Pb
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.5385
eV/atom
Corrected total energy
-89.5746
eV
Raw total energy
-89.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
8.8293
Total magnetisation
0.5499
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ba4CeSe6 BaCe2Se5 PbSe

Computed at

2023-01-19 13:54:21.798099

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: agm005157477).

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 agm005157477
data_agm005157477
_cell_length_a     4.49279
_cell_length_b     9.62151
_cell_length_c     14.04661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.50182
_cell_volume       590.41776
_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
  Ba1 Ba 0.86354 0.72707 0.80364 1.00000
  Ba2 Ba 0.10132 0.20264 0.67656 1.00000
  Ba3 Ba 0.13646 0.27293 0.30364 1.00000
  Ba4 Ba 0.89868 0.79736 0.17656 1.00000
  Ce1 Ce 0.78516 0.57033 0.51901 1.00000
  Ce2 Ce 0.21484 0.42967 0.01901 1.00000
  Pb1 Pb 0.53472 0.06943 0.95493 1.00000
  Pb2 Pb 0.46528 0.93057 0.45493 1.00000
  Se1 Se 0.36647 0.73295 0.99550 1.00000
  Se2 Se 0.68920 0.37840 0.88497 1.00000
  Se3 Se 0.49014 0.98029 0.75859 1.00000
  Se4 Se 0.27633 0.55267 0.65422 1.00000
  Se5 Se 0.93227 0.86454 0.57654 1.00000
  Se6 Se 0.63353 0.26705 0.49550 1.00000
  Se7 Se 0.31080 0.62160 0.38497 1.00000
  Se8 Se 0.50986 0.01971 0.25859 1.00000
  Se9 Se 0.72367 0.44733 0.15422 1.00000
  Se10 Se 0.06773 0.13546 0.07654 1.00000
Get direct link