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CaNiBAs2HO9

Alexandria ALEX

Alex-ID: agm006348983 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaNiBAs2HO9
Alex-ID
agm006348983
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.61
ų
Cell a
5.2882
Å
Cell b
7.8551
Å
Cell c
8.5735
Å
α angle
90.36
°
β angle
99.98
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNiBAs2HO9
Ca
2.00 · 6.7%
Ni
2.00 · 6.7%
B
2.00 · 6.7%
As
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.0512
eV/atom
Corrected total energy
-204.7888
eV
Raw total energy
-187.8196
eV

Electronic Structure

Indirect band gap
3.3710
eV
Direct band gap
3.4272
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9566
μB

Additional Information

Prototype ID

ABCDE2F9_3_spg2

Decomposition

Ca(AsO3)2 Ni3(AsO4)2 CaB8H4O15 CaNiAsHO5 B(HO)3

Computed at

2025-03-15 08:07:04

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: agm006348983).

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 agm006348983
data_agm006348983
_cell_length_a     5.28815
_cell_length_b     7.85511
_cell_length_c     8.57354
_cell_angle_alpha  90.36071
_cell_angle_beta   99.97668
_cell_angle_gamma  91.50490
_cell_volume       350.60902
_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 0.28173 0.31907 0.08599 1.00000
  Ca2 Ca 0.71827 0.68093 0.91401 1.00000
  Ni1 Ni 0.25991 0.78424 0.18077 1.00000
  Ni2 Ni 0.74009 0.21576 0.81923 1.00000
  B1 B 0.86650 0.24024 0.46592 1.00000
  B2 B 0.13350 0.75976 0.53408 1.00000
  As1 As 0.75833 0.05715 0.17636 1.00000
  As2 As 0.24167 0.94285 0.82364 1.00000
  As3 As 0.18841 0.44888 0.70444 1.00000
  As4 As 0.81159 0.55112 0.29556 1.00000
  H1 H 0.75861 0.04382 0.58554 1.00000
  H2 H 0.24139 0.95618 0.41446 1.00000
  O1 O 0.45185 0.39518 0.83927 1.00000
  O2 O 0.54815 0.60482 0.16073 1.00000
  O3 O 0.05691 0.89334 0.63804 1.00000
  O4 O 0.94309 0.10666 0.36196 1.00000
  O5 O 0.78990 0.23616 0.06452 1.00000
  O6 O 0.21010 0.76384 0.93548 1.00000
  O7 O 0.28062 0.83447 0.42052 1.00000
  O8 O 0.71938 0.16553 0.57948 1.00000
  O9 O 0.06462 0.54314 0.19547 1.00000
  O10 O 0.93538 0.45686 0.80453 1.00000
  O11 O 0.12004 0.32009 0.53756 1.00000
  O12 O 0.87996 0.67991 0.46244 1.00000
  O13 O 0.43559 0.03134 0.17865 1.00000
  O14 O 0.56441 0.96866 0.82135 1.00000
  O15 O 0.30426 0.63710 0.63148 1.00000
  O16 O 0.69574 0.36290 0.36852 1.00000
  O17 O 0.10776 0.12387 0.87570 1.00000
  O18 O 0.89224 0.87613 0.12430 1.00000
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