CaSc3(BO3)4

Alexandria ALEX

Alex-ID: agm011680451 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaSc3(BO3)4

Alex-ID

agm011680451

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

218.09

Å³

Cell a

4.8548

Cell b

6.0056

Cell c

7.7704

α angle

105.71

β angle

90.23

γ angle

90.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaSc3(BO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0494

eV/atom

Formation energy

-3.2737

eV/atom

Corrected total energy

-172.6793

Raw total energy

-164.2518

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0480

DOS at Fermi level

9.6095

Total magnetisation

1.0812

μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

Ca(BO2)2 ScBO3 CaO10 Sc2O3

Computed at

2024-05-09 10:19:07.749158

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: agm011680451).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011680451
data_agm011680451
_cell_length_a     4.85480
_cell_length_b     6.00560
_cell_length_c     7.77042
_cell_angle_alpha  105.70832
_cell_angle_beta   90.23465
_cell_angle_gamma  90.03180
_cell_volume       218.09091
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50292 0.00436 0.74004 1.00000
  B2 B 0.99778 0.50858 0.25419 1.00000
  B3 B 0.49708 0.99564 0.25996 1.00000
  B4 B 0.00222 0.49142 0.74581 1.00000
  O1 O 0.78568 0.00306 0.72938 1.00000
  O2 O 0.28400 0.49620 0.25349 1.00000
  O3 O 0.85634 0.64587 0.40105 1.00000
  O4 O 0.37958 0.15436 0.88377 1.00000
  O5 O 0.34970 0.85158 0.60713 1.00000
  O6 O 0.84833 0.38335 0.11000 1.00000
  O7 O 0.21432 0.99694 0.27062 1.00000
  O8 O 0.71600 0.50380 0.74651 1.00000
  O9 O 0.14366 0.35413 0.59895 1.00000
  O10 O 0.62042 0.84564 0.11623 1.00000
  O11 O 0.65030 0.14842 0.39287 1.00000
  O12 O 0.15167 0.61665 0.89000 1.00000

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