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Ba3Er(BO3)3

Alexandria ALEX

Alex-ID: agm005267040 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
Ba3Er(BO3)3
Alex-ID
agm005267040
Elements
4
Sites
96
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
1,401.16
ų
Cell a
9.4838
Å
Cell b
9.4838
Å
Cell c
17.9883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Er(BO3)3
Ba
18.00 · 18.8%
Er
6.00 · 6.3%
B
18.00 · 18.8%
O
54.00 · 56.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-3.3117
eV/atom
Corrected total energy
-767.8432
eV
Raw total energy
-729.9196
eV

Electronic Structure

Indirect band gap
3.8375
eV
Direct band gap
3.8375
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D9_8_spg185

Decomposition

Ba3Er(BO3)3

Computed at

2023-04-27 20:21:32.926669

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: agm005267040).

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 agm005267040
data_agm005267040
_cell_length_a     9.48385
_cell_length_b     9.48385
_cell_length_c     17.98828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       1401.16495
_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 0.71705 1.00000
  Ba2 Ba 0.00000 0.00000 0.21705 1.00000
  Ba3 Ba 0.34825 0.34825 0.63076 1.00000
  Ba4 Ba 1.00000 0.65175 0.63076 1.00000
  Ba5 Ba 0.65175 0.65175 0.13076 1.00000
  Ba6 Ba 0.00000 0.34825 0.13076 1.00000
  Ba7 Ba 0.65175 1.00000 0.63076 1.00000
  Ba8 Ba 0.34825 0.00000 0.13076 1.00000
  Ba9 Ba 0.31748 0.31748 0.87020 1.00000
  Ba10 Ba 0.00000 0.68252 0.87020 1.00000
  Ba11 Ba 0.68252 0.68252 0.37020 1.00000
  Ba12 Ba 1.00000 0.31748 0.37020 1.00000
  Ba13 Ba 0.68252 0.00000 0.87020 1.00000
  Ba14 Ba 0.31748 1.00000 0.37020 1.00000
  Ba15 Ba 0.66667 0.33333 0.77776 1.00000
  Ba16 Ba 0.33333 0.66667 0.27776 1.00000
  Ba17 Ba 0.66667 0.33333 0.27776 1.00000
  Ba18 Ba 0.33333 0.66667 0.77776 1.00000
  Er1 Er 0.00000 0.00000 0.00335 1.00000
  Er2 Er 0.00000 0.00000 0.50335 1.00000
  Er3 Er 0.66667 0.33333 0.99745 1.00000
  Er4 Er 0.33333 0.66667 0.49745 1.00000
  Er5 Er 0.66667 0.33333 0.49745 1.00000
  Er6 Er 0.33333 0.66667 0.99745 1.00000
  B1 B 0.66739 0.66739 0.74957 1.00000
  B2 B 1.00000 0.33261 0.74957 1.00000
  B3 B 0.33261 0.33261 0.24957 1.00000
  B4 B 0.00000 0.66739 0.24957 1.00000
  B5 B 0.33261 1.00000 0.74957 1.00000
  B6 B 0.66739 0.00000 0.24957 1.00000
  B7 B 0.67354 0.67354 0.57360 1.00000
  B8 B 1.00000 0.32646 0.57360 1.00000
  B9 B 0.32646 0.32646 0.07360 1.00000
  B10 B 0.00000 0.67354 0.07360 1.00000
  B11 B 0.32646 1.00000 0.57360 1.00000
  B12 B 0.67354 0.00000 0.07360 1.00000
  B13 B 0.65998 0.65998 0.92214 1.00000
  B14 B 0.00000 0.34002 0.92214 1.00000
  B15 B 0.34002 0.34002 0.42214 1.00000
  B16 B 1.00000 0.65998 0.42214 1.00000
  B17 B 0.34002 0.00000 0.92214 1.00000
  B18 B 0.65998 1.00000 0.42214 1.00000
  O1 O 0.85284 0.18556 0.75000 1.00000
  O2 O 0.33272 0.14716 0.75000 1.00000
  O3 O 0.14716 0.81444 0.25000 1.00000
  O4 O 0.33272 0.18556 0.25000 1.00000
  O5 O 0.81444 0.66728 0.75000 1.00000
  O6 O 0.66728 0.85284 0.25000 1.00000
  O7 O 0.81444 0.14716 0.25000 1.00000
  O8 O 0.66728 0.81444 0.75000 1.00000
  O9 O 0.18556 0.33272 0.25000 1.00000
  O10 O 0.18556 0.85284 0.75000 1.00000
  O11 O 0.85284 0.66728 0.25000 1.00000
  O12 O 0.14716 0.33272 0.75000 1.00000
  O13 O 0.80616 0.80616 0.93178 1.00000
  O14 O 0.00000 0.19384 0.93178 1.00000
  O15 O 0.19384 0.19384 0.43178 1.00000
  O16 O 1.00000 0.80616 0.43178 1.00000
  O17 O 0.19384 0.00000 0.93178 1.00000
  O18 O 0.80616 1.00000 0.43178 1.00000
  O19 O 0.52022 0.52022 0.74939 1.00000
  O20 O 0.00000 0.47978 0.74939 1.00000
  O21 O 0.47978 0.47978 0.24939 1.00000
  O22 O 1.00000 0.52022 0.24939 1.00000
  O23 O 0.47978 0.00000 0.74939 1.00000
  O24 O 0.52022 1.00000 0.24939 1.00000
  O25 O 0.85299 0.33895 0.91696 1.00000
  O26 O 0.48596 0.14701 0.91696 1.00000
  O27 O 0.14701 0.66105 0.41696 1.00000
  O28 O 0.48596 0.33895 0.41696 1.00000
  O29 O 0.66105 0.51404 0.91696 1.00000
  O30 O 0.51404 0.85299 0.41696 1.00000
  O31 O 0.66105 0.14701 0.41696 1.00000
  O32 O 0.51404 0.66105 0.91696 1.00000
  O33 O 0.33895 0.48596 0.41696 1.00000
  O34 O 0.33895 0.85299 0.91696 1.00000
  O35 O 0.85299 0.51404 0.41696 1.00000
  O36 O 0.14701 0.48596 0.91696 1.00000
  O37 O 0.81900 0.81900 0.58327 1.00000
  O38 O 1.00000 0.18100 0.58327 1.00000
  O39 O 0.18100 0.18100 0.08327 1.00000
  O40 O 0.00000 0.81900 0.08327 1.00000
  O41 O 0.18100 1.00000 0.58327 1.00000
  O42 O 0.81900 0.00000 0.08327 1.00000
  O43 O 0.85356 0.32628 0.56895 1.00000
  O44 O 0.47272 0.14644 0.56895 1.00000
  O45 O 0.14644 0.67372 0.06895 1.00000
  O46 O 0.47272 0.32628 0.06895 1.00000
  O47 O 0.67372 0.52728 0.56895 1.00000
  O48 O 0.52728 0.85356 0.06895 1.00000
  O49 O 0.67372 0.14644 0.06895 1.00000
  O50 O 0.52728 0.67372 0.56895 1.00000
  O51 O 0.32628 0.47272 0.06895 1.00000
  O52 O 0.32628 0.85356 0.56895 1.00000
  O53 O 0.85356 0.52728 0.06895 1.00000
  O54 O 0.14644 0.47272 0.56895 1.00000
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