H5N2Cl

高熵材料 HEA 传统材料 TRA

MP-ID: mp-644118 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

H5N2Cl

MP-ID

mp-644118

Elements

Sites

Density

2.6629

g/cm³

Volume

170.88

Å³

Cell a

13.8176

Cell b

10.6900

Cell c

8.8494

α Angle

89.50

β Angle

50.68

γ Angle

39.82

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

Get direct link

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

Å³

c/a Ratio

0.6404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.625

Element Family

Alkali-AlkEarth

Solute Fraction

0.375

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4274

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabqlex aaaduras aaadwvbh

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link