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CoAs2H15N2O11

Alexandria ALEX

Alex-ID: agm006285772 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CoAs2H15N2O11
Alex-ID
agm006285772
Elements
5
Sites
62
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
622.69
ų
Cell a
9.2281
Å
Cell b
9.2281
Å
Cell c
7.5590
Å
α angle
79.78
°
β angle
79.78
°
γ angle
85.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAs2H15N2O11
Co
2.00 · 3.2%
As
4.00 · 6.5%
H
30.00 · 48.4%
N
4.00 · 6.5%
O
22.00 · 35.5%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-1.2313
eV/atom
Corrected total energy
-347.2712
eV
Raw total energy
-328.0728
eV

Electronic Structure

Indirect band gap
1.4640
eV
Direct band gap
1.4807
eV
DOS at Fermi level
-0.0001
Total magnetisation
7.9936
μB

Additional Information

Prototype ID

AB2C2D11E15_0_spg12

Decomposition

Co2As2O5 As2O3 CoAs2 H2O N2

Computed at

2024-07-09 14:17:54.443709

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: agm006285772).

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 agm006285772
data_agm006285772
_cell_length_a     9.22808
_cell_length_b     9.22808
_cell_length_c     7.55896
_cell_angle_alpha  79.77867
_cell_angle_beta   79.77867
_cell_angle_gamma  85.48325
_cell_volume       622.68984
_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
  Co1 Co 0.77686 0.77686 0.78436 1.00000
  Co2 Co 0.22314 0.22314 0.21564 1.00000
  As1 As 0.50110 0.75899 0.15062 1.00000
  As2 As 0.75899 0.50110 0.15062 1.00000
  As3 As 0.49890 0.24101 0.84938 1.00000
  As4 As 0.24101 0.49890 0.84938 1.00000
  H1 H 0.30384 0.69616 0.00000 1.00000
  H2 H 0.69616 0.30384 0.00000 1.00000
  H3 H 0.64540 0.02847 0.65723 1.00000
  H4 H 0.02847 0.64540 0.65723 1.00000
  H5 H 0.35460 0.97153 0.34277 1.00000
  H6 H 0.97153 0.35460 0.34277 1.00000
  H7 H 0.75708 0.98750 0.48206 1.00000
  H8 H 0.98750 0.75708 0.48206 1.00000
  H9 H 0.24292 0.01250 0.51794 1.00000
  H10 H 0.01250 0.24292 0.51794 1.00000
  H11 H 0.59344 0.59344 0.70684 1.00000
  H12 H 0.40656 0.40656 0.29316 1.00000
  H13 H 0.60710 0.73908 0.54348 1.00000
  H14 H 0.73908 0.60710 0.54348 1.00000
  H15 H 0.39290 0.26092 0.45652 1.00000
  H16 H 0.26092 0.39290 0.45652 1.00000
  H17 H 0.96528 0.96528 0.81839 1.00000
  H18 H 0.03472 0.03472 0.18161 1.00000
  H19 H 0.83129 0.96219 0.99810 1.00000
  H20 H 0.96219 0.83129 0.99810 1.00000
  H21 H 0.16871 0.03781 0.00190 1.00000
  H22 H 0.03781 0.16871 0.00190 1.00000
  H23 H 0.73302 0.13298 0.23935 1.00000
  H24 H 0.13298 0.73302 0.23935 1.00000
  H25 H 0.26698 0.86702 0.76065 1.00000
  H26 H 0.86702 0.26698 0.76065 1.00000
  H27 H 0.65511 0.97837 0.26911 1.00000
  H28 H 0.97837 0.65511 0.26911 1.00000
  H29 H 0.34489 0.02163 0.73089 1.00000
  H30 H 0.02163 0.34489 0.73089 1.00000
  N1 N 0.66624 0.66624 0.62679 1.00000
  N2 N 0.33376 0.33376 0.37321 1.00000
  N3 N 0.89799 0.89799 0.91561 1.00000
  N4 N 0.10201 0.10201 0.08439 1.00000
  O1 O 0.58977 0.82538 0.93642 1.00000
  O2 O 0.82538 0.58977 0.93642 1.00000
  O3 O 0.41023 0.17462 0.06358 1.00000
  O4 O 0.17462 0.41023 0.06358 1.00000
  O5 O 0.32207 0.72550 0.14385 1.00000
  O6 O 0.72550 0.32207 0.14385 1.00000
  O7 O 0.67793 0.27450 0.85615 1.00000
  O8 O 0.27450 0.67793 0.85615 1.00000
  O9 O 0.51184 0.86090 0.31206 1.00000
  O10 O 0.86090 0.51184 0.31206 1.00000
  O11 O 0.48816 0.13910 0.68794 1.00000
  O12 O 0.13910 0.48816 0.68794 1.00000
  O13 O 0.57463 0.57463 0.22237 1.00000
  O14 O 0.42537 0.42537 0.77763 1.00000
  O15 O 0.73971 0.97093 0.62056 1.00000
  O16 O 0.97093 0.73971 0.62056 1.00000
  O17 O 0.26029 0.02907 0.37944 1.00000
  O18 O 0.02907 0.26029 0.37944 1.00000
  O19 O 0.75013 0.02461 0.26650 1.00000
  O20 O 0.02461 0.75013 0.26650 1.00000
  O21 O 0.24987 0.97539 0.73350 1.00000
  O22 O 0.97539 0.24987 0.73350 1.00000
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