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Ba6ErTh(BO3)6

Alexandria ALEX

Alex-ID: agm010835261 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba6ErTh(BO3)6
Alex-ID
agm010835261
Elements
5
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.98
ų
Cell a
8.3436
Å
Cell b
8.3436
Å
Cell c
8.3436
Å
α angle
106.03
°
β angle
106.03
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6ErTh(BO3)6
Ba
6.00 · 18.8%
Er
1.00 · 3.1%
Th
1.00 · 3.1%
B
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-3.2484
eV/atom
Corrected total energy
-256.7824
eV
Raw total energy
-244.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4055
Total magnetisation
0.9421
μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Ba2B2O5 Ba3Er(BO3)3 Ba3(BO3)2 BaB6 ThO2

Computed at

2024-12-30 23:17:40

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: agm010835261).

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 agm010835261
data_agm010835261
_cell_length_a     8.34360
_cell_length_b     8.34360
_cell_length_c     8.34360
_cell_angle_alpha  106.02958
_cell_angle_beta   106.02958
_cell_angle_gamma  106.02958
_cell_volume       495.98216
_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 0.72554 0.35095 0.84262 1.00000
  Ba2 Ba 0.35095 0.84262 0.72554 1.00000
  Ba3 Ba 0.84262 0.72554 0.35095 1.00000
  Ba4 Ba 0.27446 0.64905 0.15738 1.00000
  Ba5 Ba 0.64905 0.15738 0.27446 1.00000
  Ba6 Ba 0.15738 0.27446 0.64905 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.04644 0.38650 0.28880 1.00000
  B2 B 0.38650 0.28880 0.04644 1.00000
  B3 B 0.28880 0.04644 0.38650 1.00000
  B4 B 0.61350 0.71120 0.95356 1.00000
  B5 B 0.71120 0.95356 0.61350 1.00000
  B6 B 0.95356 0.61350 0.71120 1.00000
  O1 O 0.49372 0.42030 0.21871 1.00000
  O2 O 0.42030 0.21871 0.49372 1.00000
  O3 O 0.01793 0.80149 0.74928 1.00000
  O4 O 0.74928 0.01793 0.80149 1.00000
  O5 O 0.80149 0.74928 0.01793 1.00000
  O6 O 0.19851 0.25072 0.98207 1.00000
  O7 O 0.98207 0.19851 0.25072 1.00000
  O8 O 0.25072 0.98207 0.19851 1.00000
  O9 O 0.05485 0.54289 0.80931 1.00000
  O10 O 0.80931 0.05485 0.54289 1.00000
  O11 O 0.54289 0.80931 0.05485 1.00000
  O12 O 0.94515 0.45711 0.19069 1.00000
  O13 O 0.19069 0.94515 0.45711 1.00000
  O14 O 0.45711 0.19069 0.94515 1.00000
  O15 O 0.78129 0.50628 0.57970 1.00000
  O16 O 0.57970 0.78129 0.50628 1.00000
  O17 O 0.50628 0.57970 0.78129 1.00000
  O18 O 0.21871 0.49372 0.42030 1.00000
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