Basic Information
Formula
H5N2Cl
MP-ID
mp-644118
Elements
3
Sites
32
Density
2.6629
g/cm³
Volume
170.88
ų
Cell a
13.8176
Å
Cell b
10.6900
Å
Cell c
8.8494
Å
α Angle
89.50
°
β Angle
50.68
°
γ Angle
39.82
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.05 | 6.7851 | 71.3 | (0,1,-1) |
| 16.65 | 5.3255 | 2.1 | (2,2,0) |
| 20.18 | 4.4012 | 55.9 | (2,0,2) |
| 21.85 | 4.0676 | 4.1 | (1,-1,2) |
| 26.27 | 3.3926 | 1.8 | (0,2,-2) |
| 27.08 | 3.2926 | 34.4 | (2,3,-1) |
| 31.63 | 2.8287 | 82.1 | (2,-1,3) |
| 33.66 | 2.6628 | 100.0 | (4,4,0) |
| 34.91 | 2.5699 | 52.0 | (1,-2,3) |
| 39.56 | 2.2783 | 24.3 | (2,4,-2) |
| 39.86 | 2.2617 | 56.3 | (0,3,-3) |
| 41.01 | 2.2006 | 5.8 | (4,0,4) |
| 47.41 | 1.9174 | 2.0 | (3,5,-2) |
| 50.53 | 1.8064 | 5.0 | (1,1,1) |
| 52.06 | 1.7566 | 5.3 | (2,2,1) |
| 52.70 | 1.7369 | 4.6 | (4,-1,5) |
| 52.77 | 1.7348 | 32.2 | (2,1,2) |
| 53.13 | 1.7238 | 8.5 | (2,5,-3) |
| 54.06 | 1.6963 | 5.2 | (0,4,-4) |
| 54.26 | 1.6905 | 6.1 | (3,2,2) |
| 54.93 | 1.6715 | 4.5 | (3,-2,5) |
| 55.05 | 1.6682 | 8.8 | (3,3,1) |
| 55.84 | 1.6463 | 1.2 | (4,6,-2) |
| 57.07 | 1.6140 | 6.3 | (3,1,3) |
Energy Properties
Formation Energy/atom
0.80800
eV/atom
Energy/atom
-3.62961
eV/atom
Energy above Hull
1.4035
eV/atom
Uncorrected Energy
-3.5529
eV/atom
Volume/atom
5.34
ų
c/a Ratio
0.6404
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.373
Family
Interstitial Alloy
Matrix Element
H · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644118
Reference Citation
The crystal structure and related material properties of H5N2Cl were obtained from the Materials Project database (MP-ID: mp-644118, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_H5N2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.81760390
_cell_length_b 10.68999713
_cell_length_c 8.84935467
_cell_angle_alpha 89.49700610
_cell_angle_beta 50.68015249
_cell_angle_gamma 39.82284141
_symmetry_Int_Tables_number 1
_chemical_formula_structural H5N2Cl
_chemical_formula_sum 'H20 N8 Cl4'
_cell_volume 170.87641463
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.54944100 0.88206100 0.22995200 1.0
H H1 1 0.33854600 0.22995200 0.88206100 1.0
H H2 1 0.36793900 0.70055900 0.91145400 1.0
H H3 1 0.02004800 0.91145400 0.70055900 1.0
H H4 1 0.76183000 0.76630800 0.93031900 1.0
H H5 1 0.54154400 0.93031900 0.76630700 1.0
H H6 1 0.48369200 0.48817000 0.70845600 1.0
H H7 1 0.31968100 0.70845600 0.48817000 1.0
H H8 1 0.91494800 0.67998700 0.00413700 1.0
H H9 1 0.40092800 0.00413700 0.67998700 1.0
H H10 1 0.57001300 0.33505200 0.84907200 1.0
H H11 1 0.24586300 0.84907200 0.33505200 1.0
H H12 1 0.91606800 0.81271000 0.89589400 1.0
H H13 1 0.37532800 0.89589400 0.81271000 1.0
H H14 1 0.43729000 0.33393200 0.87467200 1.0
H H15 1 0.35410600 0.87467200 0.33393200 1.0
H H16 1 0.36579100 0.34618900 0.76604000 1.0
H H17 1 0.52198000 0.76604000 0.34618900 1.0
H H18 1 0.90381100 0.88420900 0.72802000 1.0
H H19 1 0.48396000 0.72802000 0.88420900 1.0
N N20 1 0.57071900 0.81431700 0.31695600 1.0
N N21 1 0.29800800 0.31695600 0.81431700 1.0
N N22 1 0.43568300 0.67928100 0.95199200 1.0
N N23 1 0.93304400 0.95199200 0.67928100 1.0
N N24 1 0.86362500 0.76632300 0.93985300 1.0
N N25 1 0.43019900 0.93985300 0.76632300 1.0
N N26 1 0.48367700 0.38637500 0.81980100 1.0
N N27 1 0.31014700 0.81980100 0.38637500 1.0
Cl Cl28 1 0.66328900 0.20172100 0.31383400 1.0
Cl Cl29 1 0.82115600 0.31383400 0.20172100 1.0
Cl Cl30 1 0.04827900 0.58671100 0.42884400 1.0
Cl Cl31 1 0.93616600 0.42884400 0.58671100 1.0
