Navigation

HEAS Data Platform · Materials Science Database

BaCe(SiIr)4

Alexandria ALEX

Alex-ID: agm022063652 · Space group: P4/mmm (#123)

Basic Information

Formula
BaCe(SiIr)4
Alex-ID
agm022063652
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.35
ų
Cell a
4.1370
Å
Cell b
4.1370
Å
Cell c
10.9464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(SiIr)4
Ba
1.00 · 10.0%
Ce
1.00 · 10.0%
Si
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-73.8255
eV
Raw total energy
-73.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0579
Total magnetisation
0.8109
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Ce(SiIr)2 Ba(SiIr)2

Computed at

2025-03-13 00:34:55

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: agm022063652).

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 agm022063652
data_agm022063652
_cell_length_a     4.13702
_cell_length_b     4.13702
_cell_length_c     10.94637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.34690
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.15637 1.00000
  Si2 Si 0.50000 0.50000 0.61528 1.00000
  Si3 Si 0.50000 0.50000 0.38472 1.00000
  Si4 Si 0.00000 0.00000 0.84363 1.00000
  Ir1 Ir 0.50000 0.00000 0.27209 1.00000
  Ir2 Ir 0.00000 0.50000 0.72791 1.00000
  Ir3 Ir 0.00000 0.50000 0.27209 1.00000
  Ir4 Ir 0.50000 0.00000 0.72791 1.00000
Get direct link