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CrAs3H10C3NO9

Alexandria ALEX

Alex-ID: agm006308784 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CrAs3H10C3NO9
Alex-ID
agm006308784
Elements
6
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,159.83
ų
Cell a
8.7036
Å
Cell b
9.4786
Å
Cell c
16.1519
Å
α angle
60.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAs3H10C3NO9
Cr
4.00 · 3.7%
As
12.00 · 11.1%
H
40.00 · 37.0%
C
12.00 · 11.1%
N
4.00 · 3.7%
O
36.00 · 33.3%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
-0.9987
eV/atom
Corrected total energy
-652.7341
eV
Raw total energy
-619.3997
eV

Electronic Structure

Indirect band gap
1.5469
eV
Direct band gap
1.5571
eV
DOS at Fermi level
-0.0002
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3D3E9F10_0_spg14

Decomposition

H2O CrHO2 H5CNO3 As2O3 C As

Computed at

2024-06-24 12:10:17.970484

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: agm006308784).

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 agm006308784
data_agm006308784
_cell_length_a     8.70364
_cell_length_b     9.47864
_cell_length_c     16.15192
_cell_angle_alpha  60.50599
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1159.82791
_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
  Cr1 Cr 0.43354 0.98496 0.74245 1.00000
  Cr2 Cr 0.06646 0.98496 0.24245 1.00000
  Cr3 Cr 0.56646 0.01504 0.25755 1.00000
  Cr4 Cr 0.93354 0.01504 0.75755 1.00000
  As1 As 0.69330 0.07126 0.55999 1.00000
  As2 As 0.80670 0.07126 0.05999 1.00000
  As3 As 0.30670 0.92874 0.44001 1.00000
  As4 As 0.19330 0.92874 0.94001 1.00000
  As5 As 0.83324 0.29153 0.24526 1.00000
  As6 As 0.66676 0.29153 0.74526 1.00000
  As7 As 0.16676 0.70847 0.75474 1.00000
  As8 As 0.33324 0.70847 0.25474 1.00000
  As9 As 0.79992 0.67230 0.40474 1.00000
  As10 As 0.70008 0.67230 0.90474 1.00000
  As11 As 0.20008 0.32770 0.59526 1.00000
  As12 As 0.29992 0.32770 0.09526 1.00000
  H1 H 0.63857 0.94859 0.46985 1.00000
  H2 H 0.86143 0.94859 0.96985 1.00000
  H3 H 0.36143 0.05141 0.53015 1.00000
  H4 H 0.13857 0.05141 0.03015 1.00000
  H5 H 0.60953 0.28135 0.39561 1.00000
  H6 H 0.89047 0.28135 0.89561 1.00000
  H7 H 0.39047 0.71865 0.60439 1.00000
  H8 H 0.10953 0.71865 0.10439 1.00000
  H9 H 0.77289 0.54070 0.11368 1.00000
  H10 H 0.72711 0.54070 0.61368 1.00000
  H11 H 0.22711 0.45930 0.88632 1.00000
  H12 H 0.27289 0.45930 0.38632 1.00000
  H13 H 0.54197 0.67688 0.39619 1.00000
  H14 H 0.95803 0.67688 0.89619 1.00000
  H15 H 0.45803 0.32312 0.60381 1.00000
  H16 H 0.04197 0.32312 0.10381 1.00000
  H17 H 0.62815 0.36932 0.47062 1.00000
  H18 H 0.87185 0.36932 0.97062 1.00000
  H19 H 0.37185 0.63068 0.52938 1.00000
  H20 H 0.12815 0.63068 0.02938 1.00000
  H21 H 0.00708 0.35019 0.48626 1.00000
  H22 H 0.49292 0.35019 0.98626 1.00000
  H23 H 0.99292 0.64981 0.51374 1.00000
  H24 H 0.50708 0.64981 0.01374 1.00000
  H25 H 0.91920 0.14190 0.41646 1.00000
  H26 H 0.58080 0.14190 0.91646 1.00000
  H27 H 0.08080 0.85810 0.58354 1.00000
  H28 H 0.41920 0.85810 0.08354 1.00000
  H29 H 0.03477 0.31704 0.34703 1.00000
  H30 H 0.46523 0.31704 0.84703 1.00000
  H31 H 0.96523 0.68296 0.65297 1.00000
  H32 H 0.53477 0.68296 0.15297 1.00000
  H33 H 0.75577 0.58163 0.28852 1.00000
  H34 H 0.74423 0.58163 0.78852 1.00000
  H35 H 0.24423 0.41837 0.71148 1.00000
  H36 H 0.25577 0.41837 0.21148 1.00000
  H37 H 0.95582 0.57462 0.31392 1.00000
  H38 H 0.54418 0.57462 0.81392 1.00000
  H39 H 0.04418 0.42538 0.68608 1.00000
  H40 H 0.45582 0.42538 0.18608 1.00000
  C1 C 0.68555 0.29264 0.44686 1.00000
  C2 C 0.81445 0.29264 0.94686 1.00000
  C3 C 0.31445 0.70736 0.55314 1.00000
  C4 C 0.18555 0.70736 0.05314 1.00000
  C5 C 0.91658 0.27290 0.36699 1.00000
  C6 C 0.58342 0.27290 0.86699 1.00000
  C7 C 0.08342 0.72710 0.63301 1.00000
  C8 C 0.41658 0.72710 0.13301 1.00000
  C9 C 0.84166 0.53488 0.34619 1.00000
  C10 C 0.65834 0.53488 0.84619 1.00000
  C11 C 0.15834 0.46512 0.65381 1.00000
  C12 C 0.34166 0.46512 0.15381 1.00000
  N1 N 0.83731 0.35870 0.40762 1.00000
  N2 N 0.66269 0.35870 0.90762 1.00000
  N3 N 0.16269 0.64130 0.59238 1.00000
  N4 N 0.33731 0.64130 0.09238 1.00000
  O1 O 0.51278 0.02619 0.60866 1.00000
  O2 O 0.98722 0.02619 0.10866 1.00000
  O3 O 0.48722 0.97381 0.39134 1.00000
  O4 O 0.01278 0.97381 0.89134 1.00000
  O5 O 0.72714 0.94048 0.51217 1.00000
  O6 O 0.77286 0.94048 0.01217 1.00000
  O7 O 0.27286 0.05952 0.48783 1.00000
  O8 O 0.22714 0.05952 0.98783 1.00000
  O9 O 0.84970 0.05062 0.62664 1.00000
  O10 O 0.65030 0.05062 0.12664 1.00000
  O11 O 0.15030 0.94938 0.37336 1.00000
  O12 O 0.34970 0.94938 0.87336 1.00000
  O13 O 0.97231 0.21516 0.20279 1.00000
  O14 O 0.52769 0.21516 0.70279 1.00000
  O15 O 0.02769 0.78484 0.79721 1.00000
  O16 O 0.47231 0.78484 0.29721 1.00000
  O17 O 0.83579 0.50653 0.17142 1.00000
  O18 O 0.66421 0.50653 0.67142 1.00000
  O19 O 0.16421 0.49347 0.82858 1.00000
  O20 O 0.33579 0.49347 0.32858 1.00000
  O21 O 0.65119 0.23239 0.24053 1.00000
  O22 O 0.84881 0.23239 0.74053 1.00000
  O23 O 0.34881 0.76761 0.75947 1.00000
  O24 O 0.15119 0.76761 0.25947 1.00000
  O25 O 0.61533 0.62170 0.45348 1.00000
  O26 O 0.88467 0.62170 0.95348 1.00000
  O27 O 0.38467 0.37830 0.54652 1.00000
  O28 O 0.11533 0.37830 0.04652 1.00000
  O29 O 0.82495 0.86835 0.32475 1.00000
  O30 O 0.67505 0.86835 0.82475 1.00000
  O31 O 0.17505 0.13165 0.67525 1.00000
  O32 O 0.32495 0.13165 0.17525 1.00000
  O33 O 0.88972 0.60135 0.51677 1.00000
  O34 O 0.61028 0.60135 0.01677 1.00000
  O35 O 0.11028 0.39865 0.48323 1.00000
  O36 O 0.38972 0.39865 0.98323 1.00000
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