Navigation

HEAS Data Platform · Materials Science Database

Ba2CaRuI

Alexandria ALEX

Alex-ID: agm001540468 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2CaRuI
Alex-ID
agm001540468
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
200.46
ų
Cell a
6.0183
Å
Cell b
5.5346
Å
Cell c
6.0183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaRuI
I
1.00 · 20.0%
Ru
1.00 · 20.0%
Ca
1.00 · 20.0%
Ba
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2975
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-17.8682
eV
Raw total energy
-17.8682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

BaI2 Ba Ru Ca

Computed at

2016-11-21 17:26:00

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: agm001540468).

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 agm001540468
data_agm001540468
_cell_length_a     6.01829
_cell_length_b     5.53460
_cell_length_c     6.01829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.46238
_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
  I1 I 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
Get direct link