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HEAS Data Platform · Materials Science Database

Ba(CePb)4

Alexandria ALEX

Alex-ID: agm003594898 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Ba(CePb)4
Alex-ID
agm003594898
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
692.38
ų
Cell a
6.1970
Å
Cell b
10.5702
Å
Cell c
10.5702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CePb)4
Ba
2.00 · 11.1%
Ce
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-84.3867
eV
Raw total energy
-84.3867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.9793
Total magnetisation
5.3897
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

Ba2Pb Ce5Pb4 BaPb

Computed at

2022-04-04 16:04:11.911356

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: agm003594898).

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 agm003594898
data_agm003594898
_cell_length_a     6.19697
_cell_length_b     10.57021
_cell_length_c     10.57021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       692.38309
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.43743 0.40015 0.90332 1.00000
  Ce2 Ce 0.93743 0.59668 0.90015 1.00000
  Ce3 Ce 0.43743 0.59985 0.09668 1.00000
  Ce4 Ce 0.06257 0.09985 0.59668 1.00000
  Ce5 Ce 0.56257 0.90332 0.59985 1.00000
  Ce6 Ce 0.06257 0.90015 0.40332 1.00000
  Ce7 Ce 0.93743 0.40332 0.09985 1.00000
  Ce8 Ce 0.56257 0.09668 0.40015 1.00000
  Pb1 Pb 0.53859 0.80953 0.30525 1.00000
  Pb2 Pb 0.53859 0.19047 0.69475 1.00000
  Pb3 Pb 0.03859 0.80525 0.69047 1.00000
  Pb4 Pb 0.96141 0.30953 0.80525 1.00000
  Pb5 Pb 0.96141 0.69047 0.19475 1.00000
  Pb6 Pb 0.46141 0.30525 0.19047 1.00000
  Pb7 Pb 0.46141 0.69475 0.80953 1.00000
  Pb8 Pb 0.03859 0.19475 0.30953 1.00000
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