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Ba4La3

Alexandria ALEX

Alex-ID: agm005485574 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba4La3
Alex-ID
agm005485574
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
359.26
ų
Cell a
7.3333
Å
Cell b
7.3333
Å
Cell c
7.7139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4La3
Ba
4.00 · 57.1%
La
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
0.2104
eV/atom
Corrected total energy
-21.0003
eV
Raw total energy
-21.0003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9613
Total magnetisation
-0.8721
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

La Ba

Computed at

2023-03-17 22:35:04.680997

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: agm005485574).

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 agm005485574
data_agm005485574
_cell_length_a     7.33333
_cell_length_b     7.33333
_cell_length_c     7.71389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       359.25805
_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 0.00000 0.00000 0.24316 1.00000
  Ba2 Ba 0.00000 0.00000 0.75684 1.00000
  Ba3 Ba 0.66667 0.33333 0.50000 1.00000
  Ba4 Ba 0.33333 0.66667 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
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