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Ca3Nd3Sn2BO13

Alexandria ALEX

Alex-ID: agm010809746 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ca3Nd3Sn2BO13
Alex-ID
agm010809746
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
331.22
ų
Cell a
7.7742
Å
Cell b
7.7742
Å
Cell c
7.7460
Å
α angle
60.10
°
β angle
119.90
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Nd3Sn2BO13
Ca
3.00 · 13.6%
Nd
3.00 · 13.6%
Sn
2.00 · 9.1%
B
1.00 · 4.5%
O
13.00 · 59.1%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-3.1458
eV/atom
Corrected total energy
-168.6715
eV
Raw total energy
-159.5417
eV

Electronic Structure

Indirect band gap
2.3012
eV
Direct band gap
2.3012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0779
μB

Additional Information

Prototype ID

AB2C3D3E13_2_spg5

Decomposition

Ca4NdB3O10 Nd2Sn2O7 Ca2SnO4 Nd2O3

Computed at

2025-03-02 06:59:58

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: agm010809746).

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 agm010809746
data_agm010809746
_cell_length_a     7.77422
_cell_length_b     7.77422
_cell_length_c     7.74603
_cell_angle_alpha  60.09914
_cell_angle_beta   119.90086
_cell_angle_gamma  89.72054
_cell_volume       331.21869
_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 0.77456 0.22986 0.04422 1.00000
  Ca2 Ca 0.22998 0.22998 0.50000 1.00000
  Ca3 Ca 0.22986 0.77456 0.95578 1.00000
  Nd1 Nd 0.77613 0.22845 0.50108 1.00000
  Nd2 Nd 0.77320 0.77320 0.50000 1.00000
  Nd3 Nd 0.22845 0.77613 0.49892 1.00000
  Sn1 Sn 0.24785 0.24785 0.00000 1.00000
  Sn2 Sn 0.74717 0.74717 0.00000 1.00000
  B1 B 0.50002 0.50002 0.50000 1.00000
  O1 O 0.99391 0.99391 0.50000 1.00000
  O2 O 0.58282 0.26562 0.65705 1.00000
  O3 O 0.58276 0.58117 0.34158 1.00000
  O4 O 0.26562 0.58282 0.34295 1.00000
  O5 O 0.58117 0.58276 0.65842 1.00000
  O6 O 0.85455 0.43486 0.21155 1.00000
  O7 O 0.85098 0.85540 0.78943 1.00000
  O8 O 0.43486 0.85455 0.78845 1.00000
  O9 O 0.85540 0.85098 0.21057 1.00000
  O10 O 0.14579 0.55844 0.79111 1.00000
  O11 O 0.14688 0.14446 0.20845 1.00000
  O12 O 0.55844 0.14579 0.20889 1.00000
  O13 O 0.14446 0.14688 0.79155 1.00000
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