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CaNd3(BO3)4

Alexandria ALEX

Alex-ID: agm011676089 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaNd3(BO3)4
Alex-ID
agm011676089
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.04
ų
Cell a
5.1356
Å
Cell b
6.6003
Å
Cell c
8.3511
Å
α angle
71.88
°
β angle
90.02
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3(BO3)4
Ca
1.00 · 5.0%
Nd
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-3.2782
eV/atom
Corrected total energy
-168.0921
eV
Raw total energy
-159.6646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
10.5612
Total magnetisation
1.0765
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

Ca(BO2)2 Ca2B2O5 NdBO3 CaO8

Computed at

2024-04-21 08:36:09.148654

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: agm011676089).

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 agm011676089
data_agm011676089
_cell_length_a     5.13561
_cell_length_b     6.60035
_cell_length_c     8.35112
_cell_angle_alpha  71.88044
_cell_angle_beta   90.01708
_cell_angle_gamma  89.94094
_cell_volume       269.03819
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  B1 B 0.49987 0.99855 0.75039 1.00000
  B2 B 0.00084 0.50142 0.24947 1.00000
  B3 B 0.50013 0.00145 0.24961 1.00000
  B4 B 0.99916 0.49858 0.75053 1.00000
  O1 O 0.23121 0.99832 0.74991 1.00000
  O2 O 0.73026 0.49849 0.25120 1.00000
  O3 O 0.13414 0.36544 0.38676 1.00000
  O4 O 0.63800 0.86339 0.88160 1.00000
  O5 O 0.63225 0.13490 0.61326 1.00000
  O6 O 0.13579 0.63427 0.11596 1.00000
  O7 O 0.76879 0.00168 0.25009 1.00000
  O8 O 0.26974 0.50151 0.74880 1.00000
  O9 O 0.86586 0.63456 0.61324 1.00000
  O10 O 0.36200 0.13661 0.11840 1.00000
  O11 O 0.36775 0.86510 0.38674 1.00000
  O12 O 0.86421 0.36573 0.88404 1.00000
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