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Ba2CaCr

Alexandria ALEX

Alex-ID: agm002811374 · Space group: I-42d (#122)

Basic Information

Formula
Ba2CaCr
Alex-ID
agm002811374
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
352.71
ų
Cell a
9.8769
Å
Cell b
9.8769
Å
Cell c
7.8644
Å
α angle
51.10
°
β angle
51.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaCr
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5975
eV/atom
Formation energy
0.5975
eV/atom
Corrected total energy
-26.1617
eV
Raw total energy
-26.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.7497
Total magnetisation
7.9403
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba Ca Cr

Computed at

2016-03-16 04:28:52

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: agm002811374).

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 agm002811374
data_agm002811374
_cell_length_a     9.87686
_cell_length_b     9.87686
_cell_length_c     7.86440
_cell_angle_alpha  51.10118
_cell_angle_beta   51.10118
_cell_angle_gamma  90.00000
_cell_volume       352.71178
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.67114 0.12500 0.25000 1.00000
  Ba2 Ba 0.07886 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.32886 0.75000 1.00000
  Ba4 Ba 0.87500 0.92114 0.75000 1.00000
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