Navigation

HEAS Data Platform · Materials Science Database

Ba4Cr5

Alexandria ALEX

Alex-ID: agm005503272 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Cr5
Alex-ID
agm005503272
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
329.41
ų
Cell a
9.0210
Å
Cell b
9.0210
Å
Cell c
9.0210
Å
α angle
93.24
°
β angle
93.24
°
γ angle
152.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Cr5
Ba
4.00 · 44.4%
Cr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7912
eV/atom
Formation energy
0.7912
eV/atom
Corrected total energy
-48.6872
eV
Raw total energy
-48.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.8727
Total magnetisation
1.6162
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

Cr Ba

Computed at

2023-03-19 13:04:05.178083

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: agm005503272).

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 agm005503272
data_agm005503272
_cell_length_a     9.02099
_cell_length_b     9.02099
_cell_length_c     9.02099
_cell_angle_alpha  93.24192
_cell_angle_beta   93.24192
_cell_angle_gamma  152.48575
_cell_volume       329.40855
_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 0.72404 0.00000 0.72404 1.00000
  Ba2 Ba 0.27596 0.00000 0.27596 1.00000
  Ba3 Ba 0.00000 0.27596 0.27596 1.00000
  Ba4 Ba 0.00000 0.72404 0.72404 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.58521 0.41479 0.00000 1.00000
  Cr3 Cr 0.41479 0.58521 0.00000 1.00000
  Cr4 Cr 0.41479 0.41479 0.82959 1.00000
  Cr5 Cr 0.58521 0.58521 0.17041 1.00000
Get direct link