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BaEr(BO3)2

Alexandria ALEX

Alex-ID: agm004944705 · Space group: C2/c (#15)

Basic Information

Formula
BaEr(BO3)2
Alex-ID
agm004944705
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.02
ų
Cell a
6.5090
Å
Cell b
6.5090
Å
Cell c
6.9444
Å
α angle
102.79
°
β angle
102.79
°
γ angle
99.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEr(BO3)2
Ba
2.00 · 10.0%
Er
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-3.1585
eV/atom
Corrected total energy
-162.3499
eV
Raw total energy
-153.9224
eV

Electronic Structure

Indirect band gap
0.0392
eV
Direct band gap
0.0462
eV
DOS at Fermi level
8.1921
Total magnetisation
1.6231
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Ba3Er2(B2O5)3 Ba3Er(BO3)3 ErBO3 BaO10

Computed at

2022-07-17 20:59:45.396914

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: agm004944705).

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 agm004944705
data_agm004944705
_cell_length_a     6.50898
_cell_length_b     6.50898
_cell_length_c     6.94441
_cell_angle_alpha  102.79349
_cell_angle_beta   102.79349
_cell_angle_gamma  99.99222
_cell_volume       272.01699
_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 0.13633 0.86367 0.25000 1.00000
  Ba2 Ba 0.86367 0.13633 0.75000 1.00000
  Er1 Er 0.58823 0.41177 0.25000 1.00000
  Er2 Er 0.41177 0.58823 0.75000 1.00000
  B1 B 0.38690 0.13530 0.75073 1.00000
  B2 B 0.86470 0.61310 0.74927 1.00000
  B3 B 0.61310 0.86470 0.24927 1.00000
  B4 B 0.13530 0.38690 0.25073 1.00000
  O1 O 0.92897 0.41736 0.21479 1.00000
  O2 O 0.58264 0.07103 0.28521 1.00000
  O3 O 0.07103 0.58264 0.78521 1.00000
  O4 O 0.41736 0.92897 0.71479 1.00000
  O5 O 0.19560 0.22802 0.12426 1.00000
  O6 O 0.77198 0.80440 0.37574 1.00000
  O7 O 0.80440 0.77198 0.87574 1.00000
  O8 O 0.22802 0.19560 0.62426 1.00000
  O9 O 0.30228 0.53462 0.40602 1.00000
  O10 O 0.46538 0.69772 0.09398 1.00000
  O11 O 0.69772 0.46538 0.59398 1.00000
  O12 O 0.53462 0.30228 0.90602 1.00000
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