Navigation

HEAS Data Platform · Materials Science Database

Ba4ZrIr

Alexandria ALEX

Alex-ID: agm005447904 · Space group: F-43m (#216)

Basic Information

Formula
Ba4ZrIr
Alex-ID
agm005447904
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
227.72
ų
Cell a
6.8544
Å
Cell b
6.8544
Å
Cell c
6.8544
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4ZrIr
Ba
4.00 · 66.7%
Zr
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.4946
eV/atom
Formation energy
1.2134
eV/atom
Corrected total energy
-17.8198
eV
Raw total energy
-17.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5707
Total magnetisation
4.1521
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrIr Ba

Computed at

2023-03-22 03:40:32.696530

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: agm005447904).

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 agm005447904
data_agm005447904
_cell_length_a     6.85440
_cell_length_b     6.85440
_cell_length_c     6.85440
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       227.71595
_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 0.87192 0.37603 0.37603 1.00000
  Ba2 Ba 0.37603 0.37603 0.87192 1.00000
  Ba3 Ba 0.37603 0.87192 0.37603 1.00000
  Ba4 Ba 0.37603 0.37603 0.37603 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
Get direct link