CrH12N3O8
Alexandria ALEXAlex-ID: agm005286508 · Space group: Cmc2_1 (#36)
Basic Information
Formula
CrH12N3O8
Alex-ID
agm005286508
Elements
4
Sites
48
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
445.50
ų
Cell a
6.9949
Å
Cell b
6.9949
Å
Cell c
9.1660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
83.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrH12N3O8
Cr
2.00 · 4.2%
H
24.00 · 50.0%
N
6.00 · 12.5%
O
16.00 · 33.3%
Energy & Stability
Energy above hull
0.4681
eV/atom
Formation energy
-0.8458
eV/atom
Corrected total energy
-264.6446
eV
Raw total energy
-249.3819
eV
Electronic Structure
Indirect band gap
1.6438
eV
Direct band gap
1.6438
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.8444
μB
Additional Information
Prototype ID
AB3C8D12_5_spg36
Decomposition
CrHO2 H2O N2O N2
Computed at
2023-06-10 05:37:09.217680
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: agm005286508).
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 agm005286508
data_agm005286508
_cell_length_a 6.99495
_cell_length_b 6.99495
_cell_length_c 9.16603
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 83.38771
_cell_volume 445.50414
_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 0.76141 0.76141 0.17451 1.00000
Cr2 Cr 0.23859 0.23859 0.67451 1.00000
H1 H 0.27742 0.60877 0.51211 1.00000
H2 H 0.60877 0.27742 0.51211 1.00000
H3 H 0.72258 0.39123 0.01211 1.00000
H4 H 0.39123 0.72258 0.01211 1.00000
H5 H 0.12850 0.71474 0.37951 1.00000
H6 H 0.71474 0.12850 0.37951 1.00000
H7 H 0.87150 0.28526 0.87951 1.00000
H8 H 0.28526 0.87150 0.87951 1.00000
H9 H 0.27413 0.85006 0.47621 1.00000
H10 H 0.85006 0.27413 0.47621 1.00000
H11 H 0.72587 0.14994 0.97621 1.00000
H12 H 0.14994 0.72587 0.97621 1.00000
H13 H 0.37359 0.68215 0.35622 1.00000
H14 H 0.68215 0.37359 0.35622 1.00000
H15 H 0.62641 0.31785 0.85622 1.00000
H16 H 0.31785 0.62641 0.85622 1.00000
H17 H 0.16754 0.16754 0.04760 1.00000
H18 H 0.83246 0.83246 0.54760 1.00000
H19 H 0.33396 0.14405 0.18013 1.00000
H20 H 0.14405 0.33396 0.18013 1.00000
H21 H 0.66604 0.85595 0.68013 1.00000
H22 H 0.85595 0.66604 0.68013 1.00000
H23 H 0.10283 0.10283 0.21516 1.00000
H24 H 0.89717 0.89717 0.71516 1.00000
N1 N 0.26020 0.71364 0.43053 1.00000
N2 N 0.71364 0.26020 0.43053 1.00000
N3 N 0.73980 0.28636 0.93053 1.00000
N4 N 0.28636 0.73980 0.93053 1.00000
N5 N 0.18981 0.18981 0.15848 1.00000
N6 N 0.81019 0.81019 0.65848 1.00000
O1 O 0.57944 0.57944 0.11905 1.00000
O2 O 0.42056 0.42056 0.61905 1.00000
O3 O 0.55339 0.97357 0.17004 1.00000
O4 O 0.97357 0.55339 0.17004 1.00000
O5 O 0.44661 0.02643 0.67004 1.00000
O6 O 0.02643 0.44661 0.67004 1.00000
O7 O 0.94021 0.94021 0.24058 1.00000
O8 O 0.05979 0.05979 0.74058 1.00000
O9 O 0.64956 0.93893 0.03121 1.00000
O10 O 0.93893 0.64956 0.03121 1.00000
O11 O 0.35044 0.06107 0.53121 1.00000
O12 O 0.06107 0.35044 0.53121 1.00000
O13 O 0.84862 0.84862 0.35948 1.00000
O14 O 0.15138 0.15138 0.85948 1.00000
O15 O 0.59755 0.59755 0.27490 1.00000
O16 O 0.40245 0.40245 0.77490 1.00000
