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BaCaRe2

Alexandria ALEX

Alex-ID: agm002811147 · Space group: I-42d (#122)

Basic Information

Formula
BaCaRe2
Alex-ID
agm002811147
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.58
ų
Cell a
8.5407
Å
Cell b
8.5407
Å
Cell c
6.6188
Å
α angle
49.82
°
β angle
49.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaRe2
Re
4.00 · 50.0%
Ca
2.00 · 25.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
1.7263
eV/atom
Formation energy
1.7263
eV/atom
Corrected total energy
-43.8314
eV
Raw total energy
-43.8314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.1989
Total magnetisation
1.1351
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba Ca Re

Computed at

2023-03-24 17:06:01.674457

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: agm002811147).

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 agm002811147
data_agm002811147
_cell_length_a     8.54068
_cell_length_b     8.54068
_cell_length_c     6.61882
_cell_angle_alpha  49.82074
_cell_angle_beta   49.82074
_cell_angle_gamma  90.00000
_cell_volume       197.58352
_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
  Re1 Re 0.60747 0.12500 0.25000 1.00000
  Re2 Re 0.14253 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.39253 0.75000 1.00000
  Re4 Re 0.87500 0.85747 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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