Cs3Ni(BO2)5

Alexandria ALEX

Alex-ID: agm020797267 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs3Ni(BO2)5

Alex-ID

agm020797267

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,267.74

Å³

Cell a

9.7024

Cell b

11.0442

Cell c

14.3195

α angle

55.71

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Ni(BO2)5

12.00 · 15.8%

4.00 · 5.3%

20.00 · 26.3%

40.00 · 52.6%

Energy & Stability

Energy above hull

0.0025

eV/atom

Formation energy

-2.5258

eV/atom

Corrected total energy

-557.2476

Raw total energy

-520.5000

Electronic Structure

Indirect band gap

3.5366

Direct band gap

3.5429

DOS at Fermi level

0.0000

Total magnetisation

8.1429

μB

Additional Information

Prototype ID

AB3C5D10_6_spg14

Decomposition

NiO CsB3O5 CsBO2

Computed at

2024-08-26 00:09:01.846229

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: agm020797267).

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 agm020797267
data_agm020797267
_cell_length_a     9.70240
_cell_length_b     11.04415
_cell_length_c     14.31947
_cell_angle_alpha  55.71138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1267.73661
_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 0.56897 0.19038 0.30601 1.00000
  Cs2 Cs 0.93103 0.19038 0.80601 1.00000
  Cs3 Cs 0.43103 0.80962 0.69399 1.00000
  Cs4 Cs 0.06897 0.80962 0.19399 1.00000
  Cs5 Cs 0.66072 0.92862 0.11406 1.00000
  Cs6 Cs 0.83928 0.92862 0.61406 1.00000
  Cs7 Cs 0.33928 0.07138 0.88594 1.00000
  Cs8 Cs 0.16072 0.07138 0.38594 1.00000
  Cs9 Cs 0.36630 0.49828 0.33956 1.00000
  Cs10 Cs 0.13370 0.49828 0.83956 1.00000
  Cs11 Cs 0.63370 0.50172 0.66044 1.00000
  Cs12 Cs 0.86630 0.50172 0.16044 1.00000
  Ni1 Ni 0.30887 0.17363 0.08127 1.00000
  Ni2 Ni 0.19113 0.17363 0.58127 1.00000
  Ni3 Ni 0.69113 0.82637 0.91873 1.00000
  Ni4 Ni 0.80887 0.82637 0.41873 1.00000
  B1 B 0.87673 0.12193 0.22154 1.00000
  B2 B 0.62327 0.12193 0.72154 1.00000
  B3 B 0.12327 0.87807 0.77846 1.00000
  B4 B 0.37673 0.87807 0.27846 1.00000
  B5 B 0.31729 0.43264 0.09943 1.00000
  B6 B 0.18271 0.43264 0.59943 1.00000
  B7 B 0.68271 0.56736 0.90057 1.00000
  B8 B 0.81729 0.56736 0.40057 1.00000
  B9 B 0.01129 0.18030 0.05460 1.00000
  B10 B 0.48871 0.18030 0.55460 1.00000
  B11 B 0.98871 0.81970 0.94540 1.00000
  B12 B 0.51129 0.81970 0.44540 1.00000
  B13 B 0.54289 0.35285 0.94397 1.00000
  B14 B 0.95711 0.35285 0.44397 1.00000
  B15 B 0.45711 0.64715 0.05603 1.00000
  B16 B 0.04289 0.64715 0.55603 1.00000
  B17 B 0.78415 0.31259 0.02411 1.00000
  B18 B 0.71585 0.31259 0.52411 1.00000
  B19 B 0.21585 0.68741 0.97589 1.00000
  B20 B 0.28415 0.68741 0.47589 1.00000
  O1 O 0.41798 0.30106 0.94093 1.00000
  O2 O 0.08202 0.30106 0.44093 1.00000
  O3 O 0.58202 0.69894 0.05907 1.00000
  O4 O 0.91798 0.69894 0.55907 1.00000
  O5 O 0.31074 0.28581 0.14959 1.00000
  O6 O 0.18926 0.28581 0.64959 1.00000
  O7 O 0.68926 0.71419 0.85041 1.00000
  O8 O 0.81074 0.71419 0.35041 1.00000
  O9 O 0.59540 0.26870 0.48487 1.00000
  O10 O 0.90460 0.26870 0.98487 1.00000
  O11 O 0.40460 0.73130 0.51513 1.00000
  O12 O 0.09540 0.73130 0.01513 1.00000
  O13 O 0.79375 0.24097 0.14890 1.00000
  O14 O 0.70625 0.24097 0.64890 1.00000
  O15 O 0.20625 0.75903 0.85110 1.00000
  O16 O 0.29375 0.75903 0.35110 1.00000
  O17 O 0.43501 0.49268 0.11874 1.00000
  O18 O 0.06499 0.49268 0.61874 1.00000
  O19 O 0.56499 0.50732 0.88126 1.00000
  O20 O 0.93501 0.50732 0.38126 1.00000
  O21 O 0.13113 0.17053 0.01128 1.00000
  O22 O 0.36887 0.17053 0.51128 1.00000
  O23 O 0.86887 0.82947 0.98872 1.00000
  O24 O 0.63113 0.82947 0.48872 1.00000
  O25 O 0.28751 0.52702 0.53228 1.00000
  O26 O 0.21249 0.52702 0.03228 1.00000
  O27 O 0.71249 0.47298 0.46772 1.00000
  O28 O 0.78751 0.47298 0.96772 1.00000
  O29 O 0.49015 0.90558 0.32658 1.00000
  O30 O 0.00985 0.90558 0.82658 1.00000
  O31 O 0.50985 0.09442 0.67342 1.00000
  O32 O 0.99015 0.09442 0.17342 1.00000
  O33 O 0.35588 0.96189 0.16564 1.00000
  O34 O 0.14412 0.96189 0.66564 1.00000
  O35 O 0.64412 0.03811 0.83436 1.00000
  O36 O 0.85588 0.03811 0.33436 1.00000
  O37 O 0.65521 0.26304 0.00091 1.00000
  O38 O 0.84479 0.26304 0.50091 1.00000
  O39 O 0.34479 0.73696 0.99909 1.00000
  O40 O 0.15521 0.73696 0.49909 1.00000

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