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Ca3Th3(BO3)5

Alexandria ALEX

Alex-ID: agm008678909 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca3Th3(BO3)5
Alex-ID
agm008678909
Elements
4
Sites
52
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
648.56
ų
Cell a
10.3869
Å
Cell b
10.3869
Å
Cell c
6.9414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Th3(BO3)5
Ca
6.00 · 11.5%
Th
6.00 · 11.5%
B
10.00 · 19.2%
O
30.00 · 57.7%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-3.2463
eV/atom
Corrected total energy
-440.8724
eV
Raw total energy
-419.8037
eV

Electronic Structure

Indirect band gap
0.0472
eV
Direct band gap
0.0472
eV
DOS at Fermi level
10.1848
Total magnetisation
2.1423
μB

Additional Information

Prototype ID

A3B3C5D15_0_spg186

Decomposition

Ca(BO2)2 Ca2B2O5 B6O ThO2

Computed at

2024-06-24 11:52:35.557971

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: agm008678909).

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 agm008678909
data_agm008678909
_cell_length_a     10.38685
_cell_length_b     10.38685
_cell_length_c     6.94143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       648.55552
_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
  Ca1 Ca 0.47876 0.52124 0.27404 1.00000
  Ca2 Ca 0.95751 0.47876 0.77404 1.00000
  Ca3 Ca 0.52124 0.04249 0.77404 1.00000
  Ca4 Ca 0.47876 0.95751 0.27404 1.00000
  Ca5 Ca 0.04249 0.52124 0.27404 1.00000
  Ca6 Ca 0.52124 0.47876 0.77404 1.00000
  Th1 Th 0.13446 0.86554 0.53080 1.00000
  Th2 Th 0.26891 0.13446 0.03080 1.00000
  Th3 Th 0.86554 0.73109 0.03080 1.00000
  Th4 Th 0.13446 0.26891 0.53080 1.00000
  Th5 Th 0.73109 0.86554 0.53080 1.00000
  Th6 Th 0.86554 0.13446 0.03080 1.00000
  B1 B 0.00000 0.00000 0.31057 1.00000
  B2 B 0.33333 0.66667 0.59264 1.00000
  B3 B 0.66667 0.33333 0.09264 1.00000
  B4 B 0.00000 0.00000 0.81057 1.00000
  B5 B 0.80064 0.19936 0.55517 1.00000
  B6 B 0.60127 0.80064 0.05517 1.00000
  B7 B 0.19936 0.39873 0.05517 1.00000
  B8 B 0.80064 0.60127 0.55517 1.00000
  B9 B 0.39873 0.19936 0.55517 1.00000
  B10 B 0.19936 0.80064 0.05517 1.00000
  O1 O 0.17764 0.58882 0.59094 1.00000
  O2 O 0.58882 0.41118 0.09094 1.00000
  O3 O 0.41118 0.82236 0.59094 1.00000
  O4 O 0.58882 0.17764 0.09094 1.00000
  O5 O 0.82236 0.41118 0.09094 1.00000
  O6 O 0.41118 0.58882 0.59094 1.00000
  O7 O 0.22369 0.77631 0.24364 1.00000
  O8 O 0.44738 0.22369 0.74364 1.00000
  O9 O 0.77631 0.55262 0.74364 1.00000
  O10 O 0.77631 0.22369 0.74364 1.00000
  O11 O 0.22369 0.44738 0.24364 1.00000
  O12 O 0.55262 0.77631 0.24364 1.00000
  O13 O 0.62648 0.92941 0.96141 1.00000
  O14 O 0.69707 0.62648 0.46141 1.00000
  O15 O 0.92941 0.30293 0.46141 1.00000
  O16 O 0.07059 0.69707 0.96141 1.00000
  O17 O 0.30293 0.37352 0.96141 1.00000
  O18 O 0.37352 0.07059 0.46141 1.00000
  O19 O 0.30293 0.92941 0.96141 1.00000
  O20 O 0.62648 0.69707 0.96141 1.00000
  O21 O 0.07059 0.37352 0.96141 1.00000
  O22 O 0.92941 0.62648 0.46141 1.00000
  O23 O 0.69707 0.07059 0.46141 1.00000
  O24 O 0.37352 0.30293 0.46141 1.00000
  O25 O 0.07808 0.92192 0.22923 1.00000
  O26 O 0.15617 0.07808 0.72923 1.00000
  O27 O 0.92192 0.84383 0.72923 1.00000
  O28 O 0.07808 0.15617 0.22923 1.00000
  O29 O 0.84383 0.92192 0.22923 1.00000
  O30 O 0.92192 0.07808 0.72923 1.00000
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