Cs3Na3(BO3)2

Alexandria ALEX

Alex-ID: agm010733663 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs3Na3(BO3)2

Alex-ID

agm010733663

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

585.87

Å³

Cell a

7.4350

Cell b

7.8856

Cell c

10.4137

α angle

83.47

β angle

76.32

γ angle

82.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Na3(BO3)2

6.00 · 21.4%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-2.2073

eV/atom

Corrected total energy

-161.0651

Raw total energy

-152.6376

Electronic Structure

Indirect band gap

2.2320

Direct band gap

2.2320

DOS at Fermi level

0.0000

Total magnetisation

0.1985

μB

Additional Information

Prototype ID

A2B3C3D6_11_spg2

Decomposition

CsNa2BO3 Cs3BO3

Computed at

2024-07-20 08:41:03.061814

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: agm010733663).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010733663
data_agm010733663
_cell_length_a     7.43503
_cell_length_b     7.88560
_cell_length_c     10.41373
_cell_angle_alpha  83.47363
_cell_angle_beta   76.32150
_cell_angle_gamma  82.39504
_cell_volume       585.86525
_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
  Cs1 Cs 0.59294 0.77738 0.11766 1.00000
  Cs2 Cs 0.74111 0.36994 0.49703 1.00000
  Cs3 Cs 0.40706 0.22262 0.88234 1.00000
  Cs4 Cs 0.25889 0.63006 0.50297 1.00000
  Cs5 Cs 0.78633 0.25143 0.12338 1.00000
  Cs6 Cs 0.21367 0.74857 0.87662 1.00000
  Na1 Na 0.33934 0.11747 0.57224 1.00000
  Na2 Na 0.66066 0.88253 0.42776 1.00000
  Na3 Na 0.16645 0.96535 0.24337 1.00000
  Na4 Na 0.22307 0.42713 0.22151 1.00000
  Na5 Na 0.77693 0.57287 0.77849 1.00000
  Na6 Na 0.83355 0.03465 0.75663 1.00000
  B1 B 0.38646 0.14676 0.30915 1.00000
  B2 B 0.99487 0.71039 0.21684 1.00000
  B3 B 0.61354 0.85324 0.69085 1.00000
  B4 B 0.00513 0.28961 0.78316 1.00000
  O1 O 0.18990 0.70651 0.16808 1.00000
  O2 O 0.37203 0.16651 0.17502 1.00000
  O3 O 0.10920 0.12939 0.76036 1.00000
  O4 O 0.62797 0.83349 0.82498 1.00000
  O5 O 0.36910 0.98484 0.37946 1.00000
  O6 O 0.40929 0.29015 0.36995 1.00000
  O7 O 0.81010 0.29349 0.83192 1.00000
  O8 O 0.63090 0.01516 0.62054 1.00000
  O9 O 0.91283 0.55691 0.24131 1.00000
  O10 O 0.89080 0.87061 0.23964 1.00000
  O11 O 0.59071 0.70985 0.63005 1.00000
  O12 O 0.08717 0.44309 0.75869 1.00000

Get direct link