Navigation

HEAS Data Platform · Materials Science Database

BaSrNi

Alexandria ALEX

Alex-ID: agm005641846 · Space group: C2/m (#12)

Basic Information

Formula
BaSrNi
Alex-ID
agm005641846
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.43
ų
Cell a
4.2668
Å
Cell b
7.0910
Å
Cell c
8.4139
Å
α angle
99.78
°
β angle
104.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrNi
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.0231
eV/atom
Corrected total energy
-18.9308
eV
Raw total energy
-18.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
6.8715
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC_8447_spg12

Decomposition

SrNi Ba

Computed at

2023-06-17 23:22:34.329664

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: agm005641846).

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 agm005641846
data_agm005641846
_cell_length_a     4.26682
_cell_length_b     7.09104
_cell_length_c     8.41394
_cell_angle_alpha  99.77834
_cell_angle_beta   104.68805
_cell_angle_gamma  90.00000
_cell_volume       242.42928
_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 0.59110 0.28781 0.18219 1.00000
  Ba2 Ba 0.40890 0.71219 0.81781 1.00000
  Sr1 Sr 0.83284 0.20762 0.66568 1.00000
  Sr2 Sr 0.16716 0.79238 0.33432 1.00000
  Ni1 Ni 0.24243 0.42870 0.48486 1.00000
  Ni2 Ni 0.75757 0.57130 0.51514 1.00000
Get direct link