CrH14N4Cl3O
Alexandria ALEXAlex-ID: agm006228063 · Space group: Pnma (#62)
Basic Information
Formula
CrH14N4Cl3O
Alex-ID
agm006228063
Elements
5
Sites
92
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
973.57
ų
Cell a
6.7951
Å
Cell b
10.7960
Å
Cell c
13.2712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrH14N4Cl3O
Cr
4.00 · 4.3%
H
56.00 · 60.9%
N
16.00 · 17.4%
Cl
12.00 · 13.0%
O
4.00 · 4.3%
Energy & Stability
Energy above hull
0.0129
eV/atom
Formation energy
-0.9320
eV/atom
Corrected total energy
-467.7800
eV
Raw total energy
-456.9188
eV
Electronic Structure
Indirect band gap
3.2497
eV
Direct band gap
3.2497
eV
DOS at Fermi level
0.0000
Total magnetisation
11.5692
μB
Additional Information
Prototype ID
ABC3D4E14_4_spg62
Decomposition
H7N2Cl H4NCl CrN Cr2O3
Computed at
2024-09-25 16:20:39.302512
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: agm006228063).
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 agm006228063
data_agm006228063
_cell_length_a 6.79507
_cell_length_b 10.79600
_cell_length_c 13.27117
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 973.56767
_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 0.81660 0.75000 0.41405 1.00000
Cr2 Cr 0.68340 0.75000 0.91405 1.00000
Cr3 Cr 0.18340 0.25000 0.58595 1.00000
Cr4 Cr 0.31660 0.25000 0.08595 1.00000
H1 H 0.12872 0.82417 0.31724 1.00000
H2 H 0.37128 0.67583 0.81724 1.00000
H3 H 0.87128 0.32417 0.68276 1.00000
H4 H 0.62872 0.17583 0.18276 1.00000
H5 H 0.87128 0.17583 0.68276 1.00000
H6 H 0.62872 0.32417 0.18276 1.00000
H7 H 0.12872 0.67583 0.31724 1.00000
H8 H 0.37128 0.82417 0.81724 1.00000
H9 H 0.66510 0.75000 0.22819 1.00000
H10 H 0.83490 0.75000 0.72819 1.00000
H11 H 0.33490 0.25000 0.77181 1.00000
H12 H 0.16510 0.25000 0.27181 1.00000
H13 H 0.51435 0.67315 0.30355 1.00000
H14 H 0.98565 0.82685 0.80355 1.00000
H15 H 0.48565 0.17315 0.69645 1.00000
H16 H 0.01435 0.32685 0.19645 1.00000
H17 H 0.48565 0.32685 0.69645 1.00000
H18 H 0.01435 0.17315 0.19645 1.00000
H19 H 0.51435 0.82685 0.30355 1.00000
H20 H 0.98565 0.67315 0.80355 1.00000
H21 H 0.44793 0.75000 0.49767 1.00000
H22 H 0.05207 0.75000 0.99767 1.00000
H23 H 0.55207 0.25000 0.50233 1.00000
H24 H 0.94793 0.25000 0.00233 1.00000
H25 H 0.60610 0.67321 0.56933 1.00000
H26 H 0.89390 0.82679 0.06933 1.00000
H27 H 0.39390 0.17321 0.43067 1.00000
H28 H 0.10610 0.32679 0.93067 1.00000
H29 H 0.39390 0.32679 0.43067 1.00000
H30 H 0.10610 0.17321 0.93067 1.00000
H31 H 0.60610 0.82679 0.56933 1.00000
H32 H 0.89390 0.67321 0.06933 1.00000
H33 H 0.77558 0.98387 0.47725 1.00000
H34 H 0.72442 0.51613 0.97725 1.00000
H35 H 0.22442 0.48387 0.52275 1.00000
H36 H 0.27558 0.01613 0.02275 1.00000
H37 H 0.22442 0.01613 0.52275 1.00000
H38 H 0.27558 0.48387 0.02275 1.00000
H39 H 0.77558 0.51613 0.47725 1.00000
H40 H 0.72442 0.98387 0.97725 1.00000
H41 H 0.95617 0.97828 0.39330 1.00000
H42 H 0.54383 0.52172 0.89330 1.00000
H43 H 0.04383 0.47828 0.60670 1.00000
H44 H 0.45617 0.02172 0.10670 1.00000
H45 H 0.04383 0.02172 0.60670 1.00000
H46 H 0.45617 0.47828 0.10670 1.00000
H47 H 0.95617 0.52172 0.39330 1.00000
H48 H 0.54383 0.97828 0.89330 1.00000
H49 H 0.72636 0.98118 0.35448 1.00000
H50 H 0.77364 0.51882 0.85448 1.00000
H51 H 0.27364 0.48118 0.64552 1.00000
H52 H 0.22636 0.01882 0.14552 1.00000
H53 H 0.27364 0.01882 0.64552 1.00000
H54 H 0.22636 0.48118 0.14552 1.00000
H55 H 0.72636 0.51882 0.35448 1.00000
H56 H 0.77364 0.98118 0.85448 1.00000
N1 N 0.81689 0.94560 0.40921 1.00000
N2 N 0.68311 0.55440 0.90921 1.00000
N3 N 0.18311 0.44560 0.59079 1.00000
N4 N 0.31689 0.05440 0.09079 1.00000
N5 N 0.18311 0.05440 0.59079 1.00000
N6 N 0.31689 0.44560 0.09079 1.00000
N7 N 0.81689 0.55440 0.40921 1.00000
N8 N 0.68311 0.94560 0.90921 1.00000
N9 N 0.60499 0.75000 0.29894 1.00000
N10 N 0.89501 0.75000 0.79894 1.00000
N11 N 0.39501 0.25000 0.70106 1.00000
N12 N 0.10499 0.25000 0.20106 1.00000
N13 N 0.59033 0.75000 0.52368 1.00000
N14 N 0.90967 0.75000 0.02368 1.00000
N15 N 0.40967 0.25000 0.47632 1.00000
N16 N 0.09033 0.25000 0.97632 1.00000
Cl1 Cl 0.04817 0.75000 0.54598 1.00000
Cl2 Cl 0.45183 0.75000 0.04598 1.00000
Cl3 Cl 0.95183 0.25000 0.45402 1.00000
Cl4 Cl 0.54817 0.25000 0.95402 1.00000
Cl5 Cl 0.79966 0.02046 0.15181 1.00000
Cl6 Cl 0.70034 0.47954 0.65181 1.00000
Cl7 Cl 0.20034 0.52046 0.84819 1.00000
Cl8 Cl 0.29966 0.97954 0.34819 1.00000
Cl9 Cl 0.20034 0.97954 0.84819 1.00000
Cl10 Cl 0.29966 0.52046 0.34819 1.00000
Cl11 Cl 0.79966 0.47954 0.15181 1.00000
Cl12 Cl 0.70034 0.02046 0.65181 1.00000
O1 O 0.04105 0.75000 0.30821 1.00000
O2 O 0.45895 0.75000 0.80821 1.00000
O3 O 0.95895 0.25000 0.69179 1.00000
O4 O 0.54105 0.25000 0.19179 1.00000
