CsCoB(AsO4)2

Alexandria ALEX

Alex-ID: agm010918908 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsCoB(AsO4)2

Alex-ID

agm010918908

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

426.77

Å³

Cell a

7.8210

Cell b

8.2365

Cell c

8.5182

α angle

119.91

β angle

116.20

γ angle

77.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsCoB(AsO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0024

eV/atom

Corrected total energy

-179.3065

Raw total energy

-164.3219

Electronic Structure

Indirect band gap

2.5541

Direct band gap

2.5752

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD2E8_16_spg2

Decomposition

CsCoB(AsO4)2

Computed at

2025-01-30 20:08:14

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: agm010918908).

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 agm010918908
data_agm010918908
_cell_length_a     7.82105
_cell_length_b     8.23648
_cell_length_c     8.51821
_cell_angle_alpha  119.90519
_cell_angle_beta   116.20302
_cell_angle_gamma  77.00268
_cell_volume       426.77381
_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 0.73142 0.24155 0.59594 1.00000
  Cs2 Cs 0.26858 0.75845 0.40406 1.00000
  Co1 Co 0.80262 0.55614 0.26126 1.00000
  Co2 Co 0.19738 0.44386 0.73874 1.00000
  B1 B 0.69856 0.00133 0.92731 1.00000
  B2 B 0.30144 0.99867 0.07269 1.00000
  As1 As 0.96967 0.82390 0.73318 1.00000
  As2 As 0.55684 0.70761 0.93387 1.00000
  As3 As 0.44316 0.29239 0.06613 1.00000
  As4 As 0.03033 0.17610 0.26682 1.00000
  O1 O 0.80853 0.99221 0.81941 1.00000
  O2 O 0.75869 0.61490 0.04951 1.00000
  O3 O 0.90350 0.79333 0.50098 1.00000
  O4 O 0.01629 0.37285 0.24496 1.00000
  O5 O 0.19147 0.00779 0.18059 1.00000
  O6 O 0.54732 0.14421 0.89719 1.00000
  O7 O 0.39489 0.18075 0.17007 1.00000
  O8 O 0.81389 0.05583 0.13812 1.00000
  O9 O 0.18611 0.94417 0.86188 1.00000
  O10 O 0.59574 0.46562 0.26831 1.00000
  O11 O 0.09650 0.20667 0.49902 1.00000
  O12 O 0.98371 0.62715 0.75504 1.00000
  O13 O 0.45268 0.85579 0.10281 1.00000
  O14 O 0.40426 0.53438 0.73169 1.00000
  O15 O 0.60511 0.81925 0.82993 1.00000
  O16 O 0.24131 0.38510 0.95049 1.00000

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