Navigation

HEAS Data Platform · Materials Science Database

Ba2LaEr3O8

Alexandria ALEX

Alex-ID: agm004670646 · Space group: R3m (#160)

Basic Information

Formula
Ba2LaEr3O8
Alex-ID
agm004670646
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
258.32
ų
Cell a
6.9831
Å
Cell b
6.9831
Å
Cell c
7.3261
Å
α angle
61.54
°
β angle
61.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaEr3O8
Ba
2.00 · 14.3%
La
1.00 · 7.1%
Er
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-3.6018
eV/atom
Corrected total energy
-112.5519
eV
Raw total energy
-106.9336
eV

Electronic Structure

Indirect band gap
2.8196
eV
Direct band gap
2.8196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

BaLa2O4 BaEr2O4

Computed at

2022-06-22 14:46:17.599578

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: agm004670646).

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 agm004670646
data_agm004670646
_cell_length_a     6.98306
_cell_length_b     6.98306
_cell_length_c     7.32610
_cell_angle_alpha  61.53721
_cell_angle_beta   61.53721
_cell_angle_gamma  60.00000
_cell_volume       258.32065
_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 0.12282 0.12282 0.63155 1.00000
  Ba2 Ba 0.49895 0.49895 0.50316 1.00000
  La1 La 0.88409 0.88409 0.34774 1.00000
  Er1 Er 0.49753 0.00639 0.99855 1.00000
  Er2 Er 0.00639 0.49753 0.99855 1.00000
  Er3 Er 0.49753 0.49753 0.99855 1.00000
  O1 O 0.26934 0.26934 0.19199 1.00000
  O2 O 0.73537 0.73537 0.79390 1.00000
  O3 O 0.24822 0.24822 0.81271 1.00000
  O4 O 0.69085 0.24822 0.81271 1.00000
  O5 O 0.24822 0.69085 0.81271 1.00000
  O6 O 0.75787 0.27765 0.20661 1.00000
  O7 O 0.27765 0.75787 0.20661 1.00000
  O8 O 0.75787 0.75787 0.20661 1.00000
Get direct link