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Ba2CaLa

Alexandria ALEX

Alex-ID: agm002811131 · Space group: I-42d (#122)

Basic Information

Formula
Ba2CaLa
Alex-ID
agm002811131
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
391.44
ų
Cell a
5.3195
Å
Cell b
5.3195
Å
Cell c
14.3352
Å
α angle
79.31
°
β angle
79.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaLa
Ca
2.00 · 25.0%
Ba
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3764
eV/atom
Formation energy
0.3764
eV/atom
Corrected total energy
-18.5390
eV
Raw total energy
-18.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
10.0137
Total magnetisation
1.8879
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ba Ca La

Computed at

2016-03-16 01:28:06

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: agm002811131).

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 agm002811131
data_agm002811131
_cell_length_a     5.31954
_cell_length_b     5.31954
_cell_length_c     14.33521
_cell_angle_alpha  79.30732
_cell_angle_beta   79.30732
_cell_angle_gamma  90.00000
_cell_volume       391.43712
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.62428 0.12500 0.25000 1.00000
  Ba2 Ba 0.12572 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.37572 0.75000 1.00000
  Ba4 Ba 0.87500 0.87428 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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