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CsCd2B3O7

Alexandria ALEX

Alex-ID: agm019929464 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
CsCd2B3O7
Alex-ID
agm019929464
Elements
4
Sites
78
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,446.08
ų
Cell a
11.3871
Å
Cell b
11.3871
Å
Cell c
15.0760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2B3O7
Cs
6.00 · 7.7%
Cd
12.00 · 15.4%
B
18.00 · 23.1%
O
42.00 · 53.8%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.3680
eV/atom
Corrected total energy
-529.3651
eV
Raw total energy
-499.8689
eV

Electronic Structure

Indirect band gap
2.4075
eV
Direct band gap
2.4102
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_15_spg36

Decomposition

CsCdBO3 CsCd(BO2)3 Cd3(BO3)2

Computed at

2024-11-21 22:12:20.746229

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: agm019929464).

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 agm019929464
data_agm019929464
_cell_length_a     11.38709
_cell_length_b     11.38709
_cell_length_c     15.07605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.29077
_cell_volume       1446.07826
_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 0.89788 0.10212 0.19885 1.00000
  Cs2 Cs 0.10212 0.89788 0.69885 1.00000
  Cs3 Cs 0.88874 0.11126 0.84569 1.00000
  Cs4 Cs 0.11126 0.88874 0.34569 1.00000
  Cs5 Cs 0.49234 0.50766 0.77152 1.00000
  Cs6 Cs 0.50766 0.49234 0.27152 1.00000
  Cd1 Cd 0.51170 0.87113 0.01426 1.00000
  Cd2 Cd 0.12887 0.48830 0.01426 1.00000
  Cd3 Cd 0.48830 0.12887 0.51426 1.00000
  Cd4 Cd 0.87113 0.51170 0.51426 1.00000
  Cd5 Cd 0.51258 0.09514 0.17196 1.00000
  Cd6 Cd 0.90486 0.48742 0.17196 1.00000
  Cd7 Cd 0.48742 0.90486 0.67196 1.00000
  Cd8 Cd 0.09514 0.51258 0.67196 1.00000
  Cd9 Cd 0.89341 0.49220 0.85690 1.00000
  Cd10 Cd 0.50780 0.10659 0.85690 1.00000
  Cd11 Cd 0.10659 0.50780 0.35690 1.00000
  Cd12 Cd 0.49220 0.89341 0.35690 1.00000
  B1 B 0.75382 0.24618 0.02024 1.00000
  B2 B 0.24618 0.75382 0.52024 1.00000
  B3 B 0.74988 0.80798 0.02158 1.00000
  B4 B 0.19202 0.25012 0.02158 1.00000
  B5 B 0.25012 0.19202 0.52158 1.00000
  B6 B 0.80798 0.74988 0.52158 1.00000
  B7 B 0.81926 0.67794 0.93473 1.00000
  B8 B 0.32206 0.18074 0.93473 1.00000
  B9 B 0.18074 0.32206 0.43473 1.00000
  B10 B 0.67794 0.81926 0.43473 1.00000
  B11 B 0.71965 0.28035 0.35046 1.00000
  B12 B 0.28035 0.71965 0.85046 1.00000
  B13 B 0.82781 0.67746 0.09866 1.00000
  B14 B 0.32254 0.17219 0.09866 1.00000
  B15 B 0.17219 0.32254 0.59866 1.00000
  B16 B 0.67746 0.82781 0.59866 1.00000
  B17 B 0.72297 0.27703 0.68903 1.00000
  B18 B 0.27703 0.72297 0.18903 1.00000
  O1 O 0.83370 0.63587 0.85510 1.00000
  O2 O 0.36413 0.16630 0.85510 1.00000
  O3 O 0.16630 0.36413 0.35510 1.00000
  O4 O 0.63587 0.83370 0.35510 1.00000
  O5 O 0.76609 0.75943 0.93970 1.00000
  O6 O 0.24057 0.23391 0.93970 1.00000
  O7 O 0.23391 0.24057 0.43970 1.00000
  O8 O 0.75943 0.76609 0.43970 1.00000
  O9 O 0.71805 0.90094 0.02510 1.00000
  O10 O 0.09906 0.28195 0.02510 1.00000
  O11 O 0.28195 0.09906 0.52510 1.00000
  O12 O 0.90094 0.71805 0.52510 1.00000
  O13 O 0.73426 0.26574 0.77992 1.00000
  O14 O 0.26574 0.73426 0.27992 1.00000
  O15 O 0.85035 0.41473 0.64608 1.00000
  O16 O 0.58527 0.14965 0.64608 1.00000
  O17 O 0.14965 0.58527 0.14608 1.00000
  O18 O 0.41473 0.85035 0.14608 1.00000
  O19 O 0.62418 0.11369 0.97583 1.00000
  O20 O 0.88631 0.37582 0.97583 1.00000
  O21 O 0.37582 0.88631 0.47583 1.00000
  O22 O 0.11369 0.62418 0.47583 1.00000
  O23 O 0.75225 0.24775 0.11244 1.00000
  O24 O 0.24775 0.75225 0.61244 1.00000
  O25 O 0.77597 0.76034 0.09998 1.00000
  O26 O 0.23966 0.22403 0.09998 1.00000
  O27 O 0.22403 0.23966 0.59998 1.00000
  O28 O 0.76034 0.77597 0.59998 1.00000
  O29 O 0.60205 0.13389 0.31137 1.00000
  O30 O 0.86611 0.39795 0.31137 1.00000
  O31 O 0.39795 0.86611 0.81137 1.00000
  O32 O 0.13389 0.60205 0.81137 1.00000
  O33 O 0.68775 0.31225 0.43180 1.00000
  O34 O 0.31225 0.68775 0.93180 1.00000
  O35 O 0.85238 0.64189 0.01499 1.00000
  O36 O 0.35811 0.14762 0.01499 1.00000
  O37 O 0.14762 0.35811 0.51499 1.00000
  O38 O 0.64189 0.85238 0.51499 1.00000
  O39 O 0.84817 0.63364 0.17545 1.00000
  O40 O 0.36636 0.15183 0.17545 1.00000
  O41 O 0.15183 0.36636 0.67545 1.00000
  O42 O 0.63364 0.84817 0.67545 1.00000
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