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NbCoAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006316992 · Space group: P-1 (#2)

Basic Information

Formula
NbCoAs2(HO5)2
Alex-ID
agm006316992
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.03
ų
Cell a
5.2806
Å
Cell b
5.4791
Å
Cell c
7.5454
Å
α angle
106.05
°
β angle
110.41
°
γ angle
92.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoAs2(HO5)2
Nb
1.00 · 6.3%
Co
1.00 · 6.3%
As
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-1.8146
eV/atom
Corrected total energy
-111.5884
eV
Raw total energy
-102.6915
eV

Electronic Structure

Indirect band gap
0.9986
eV
Direct band gap
1.0592
eV
DOS at Fermi level
-0.0213
Total magnetisation
2.0317
μB

Additional Information

Prototype ID

ABC2D2E10_3_spg2

Decomposition

NbAsO5 CoHO2 CoO8 Co(AsO3)2 H2O

Computed at

2024-05-11 11:28:17.079449

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: agm006316992).

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 agm006316992
data_agm006316992
_cell_length_a     5.28058
_cell_length_b     5.47906
_cell_length_c     7.54539
_cell_angle_alpha  106.05018
_cell_angle_beta   110.41437
_cell_angle_gamma  92.82533
_cell_volume       194.03101
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63258 0.92417 0.23789 1.00000
  As2 As 0.36742 0.07583 0.76211 1.00000
  H1 H 0.04886 0.48636 0.19995 1.00000
  H2 H 0.95114 0.51364 0.80005 1.00000
  O1 O 0.82852 0.63407 0.75859 1.00000
  O2 O 0.17148 0.36593 0.24141 1.00000
  O3 O 0.69606 0.24236 0.38132 1.00000
  O4 O 0.30394 0.75764 0.61868 1.00000
  O5 O 0.35459 0.24397 0.59807 1.00000
  O6 O 0.64541 0.75603 0.40193 1.00000
  O7 O 0.90042 0.84217 0.16489 1.00000
  O8 O 0.09958 0.15783 0.83511 1.00000
  O9 O 0.32146 0.83453 0.04294 1.00000
  O10 O 0.67854 0.16547 0.95706 1.00000
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