Ca6NdSc(BO3)6

Alexandria ALEX

Alex-ID: agm010832014 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Ca6NdSc(BO3)6

Alex-ID

agm010832014

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

415.01

Å³

Cell a

7.6706

Cell b

7.6706

Cell c

7.6706

α angle

102.26

β angle

102.26

γ angle

102.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca6NdSc(BO3)6

6.00 · 18.8%

1.00 · 3.1%

6.00 · 18.8%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.0208

eV/atom

Formation energy

-3.3334

eV/atom

Corrected total energy

-259.0985

Raw total energy

-246.4573

Electronic Structure

Indirect band gap

4.2836

Direct band gap

4.4110

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Ca2B2O5 Ca4NdB3O10 NdBO3 Sc2O3

Computed at

2025-03-10 15:23:28

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: agm010832014).

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 agm010832014
data_agm010832014
_cell_length_a     7.67055
_cell_length_b     7.67055
_cell_length_c     7.67055
_cell_angle_alpha  102.25915
_cell_angle_beta   102.25915
_cell_angle_gamma  102.25915
_cell_volume       415.01302
_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 0.77534 0.35875 0.94505 1.00000
  Ca2 Ca 0.35875 0.94505 0.77534 1.00000
  Ca3 Ca 0.94505 0.77534 0.35875 1.00000
  Ca4 Ca 0.22466 0.64125 0.05495 1.00000
  Ca5 Ca 0.64125 0.05495 0.22466 1.00000
  Ca6 Ca 0.05495 0.22466 0.64125 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  B1 B 0.04761 0.38254 0.29564 1.00000
  B2 B 0.38254 0.29564 0.04761 1.00000
  B3 B 0.29564 0.04761 0.38254 1.00000
  B4 B 0.61746 0.70436 0.95239 1.00000
  B5 B 0.70436 0.95239 0.61746 1.00000
  B6 B 0.95239 0.61746 0.70436 1.00000
  O1 O 0.41704 0.46447 0.17332 1.00000
  O2 O 0.46447 0.17332 0.41704 1.00000
  O3 O 0.06329 0.79821 0.80012 1.00000
  O4 O 0.80012 0.06329 0.79821 1.00000
  O5 O 0.79821 0.80012 0.06329 1.00000
  O6 O 0.20179 0.19988 0.93671 1.00000
  O7 O 0.93671 0.20179 0.19988 1.00000
  O8 O 0.19988 0.93671 0.20179 1.00000
  O9 O 0.97981 0.47855 0.78945 1.00000
  O10 O 0.78945 0.97981 0.47855 1.00000
  O11 O 0.47855 0.78945 0.97981 1.00000
  O12 O 0.02019 0.52145 0.21055 1.00000
  O13 O 0.21055 0.02019 0.52145 1.00000
  O14 O 0.52145 0.21055 0.02019 1.00000
  O15 O 0.82668 0.58296 0.53553 1.00000
  O16 O 0.53553 0.82668 0.58296 1.00000
  O17 O 0.58296 0.53553 0.82668 1.00000
  O18 O 0.17332 0.41704 0.46447 1.00000

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