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Ba4Cr5Ni2

Alexandria ALEX

Alex-ID: agm011990393 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ba4Cr5Ni2
Alex-ID
agm011990393
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
655.87
ų
Cell a
11.4220
Å
Cell b
11.4220
Å
Cell c
13.5629
Å
α angle
53.57
°
β angle
53.57
°
γ angle
27.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Cr5Ni2
Ba
8.00 · 36.4%
Cr
10.00 · 45.5%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.7072
eV/atom
Formation energy
0.6927
eV/atom
Corrected total energy
-119.5128
eV
Raw total energy
-119.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.3889
Total magnetisation
24.5555
μB

Additional Information

Prototype ID

A2B4C5_669_spg72

Decomposition

Ba6Ni Cr Ba2Ni3

Computed at

2024-05-29 09:39:35.675728

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: agm011990393).

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 agm011990393
data_agm011990393
_cell_length_a     11.42200
_cell_length_b     11.42200
_cell_length_c     13.56287
_cell_angle_alpha  53.56678
_cell_angle_beta   53.56678
_cell_angle_gamma  27.94929
_cell_volume       655.87393
_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 0.59396 0.59396 0.20039 1.00000
  Ba2 Ba 0.40604 0.40604 0.79961 1.00000
  Ba3 Ba 0.90597 0.90597 0.38863 1.00000
  Ba4 Ba 0.09403 0.09403 0.61137 1.00000
  Ba5 Ba 0.82935 0.82935 0.07009 1.00000
  Ba6 Ba 0.17065 0.17065 0.92991 1.00000
  Ba7 Ba 0.67059 0.67059 0.72862 1.00000
  Ba8 Ba 0.32941 0.32941 0.27138 1.00000
  Cr1 Cr 0.75002 0.24998 0.00000 1.00000
  Cr2 Cr 0.24998 0.75002 0.00000 1.00000
  Cr3 Cr 0.92985 0.92985 0.61484 1.00000
  Cr4 Cr 0.07015 0.07015 0.38516 1.00000
  Cr5 Cr 0.57024 0.57024 0.47422 1.00000
  Cr6 Cr 0.42976 0.42976 0.52578 1.00000
  Cr7 Cr 0.78176 0.78176 0.86752 1.00000
  Cr8 Cr 0.21824 0.21824 0.13248 1.00000
  Cr9 Cr 0.28184 0.28184 0.56931 1.00000
  Cr10 Cr 0.71816 0.71816 0.43069 1.00000
  Ni1 Ni 0.06844 0.56900 0.68152 1.00000
  Ni2 Ni 0.43100 0.93156 0.31848 1.00000
  Ni3 Ni 0.93156 0.43100 0.31848 1.00000
  Ni4 Ni 0.56900 0.06844 0.68152 1.00000
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