NiH44C12N8(ClO5)2

High-Entropy Materials HEA

MP-ID: mp-818718 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NiH44C12N8(ClO5)2

MP-ID

mp-818718

Elements

Sites

Density

1.3862

g/cm³

Volume

706.90

Å³

Cell a

9.3997

Cell b

9.4495

Cell c

9.5048

α Angle

119.55

β Angle

93.95

γ Angle

101.20

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.78	9.0476	99.9	(1,0,0)
10.84	8.1648	82.5	(0,1,-1)
11.16	7.9311	100.0	(0,1,0)
14.04	6.3061	36.7	(1,-1,1)
15.16	5.8434	1.8	(1,1,-1)
16.02	5.5329	99.7	(1,0,1)
16.69	5.3119	42.5	(1,1,0)
19.16	4.6322	22.2	(0,2,-1)
19.20	4.6218	2.2	(1,-1,-1)
19.62	4.5238	12.6	(2,0,0)
19.74	4.4981	41.5	(1,-2,1)
19.87	4.4672	2.3	(2,-1,0)
20.55	4.3226	12.4	(1,1,-2)
20.55	4.3216	4.3	(2,0,-1)
21.72	4.0919	20.4	(2,-1,1)
21.75	4.0862	13.7	(1,-1,2)
21.77	4.0824	13.3	(0,2,-2)
21.98	4.0438	3.3	(1,-2,0)
22.22	4.0008	11.8	(1,0,-2)
22.42	3.9655	19.1	(0,2,0)
23.20	3.8347	7.1	(2,1,-1)
23.21	3.8326	51.8	(1,-2,2)
23.23	3.8288	12.6	(1,2,-1)
23.87	3.7273	21.3	(1,1,1)

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Energy Properties

Formation Energy/atom

1.77456

eV/atom

Energy/atom

-3.23612

eV/atom

Energy above Hull

2.5019

eV/atom

Uncorrected Energy

-3.1139

eV/atom

Volume/atom

9.18

Å³

c/a Ratio

1.0112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4196

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.260

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2611

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4845

J/mol·K

Ω Parameter

7.4935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.148%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4606

smaller = more stable mixing

VEC

2.494

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.902

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabupde aaabwhzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818718

Reference Citation

The crystal structure and related material properties of NiH44C12N8(ClO5)2 were obtained from the Materials Project database (MP-ID: mp-818718, 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…

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Raw CIF Data

# generated using pymatgen
data_NiH44C12N8(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39967700
_cell_length_b   9.44952548
_cell_length_c   9.50482514
_cell_angle_alpha   119.55337449
_cell_angle_beta   93.94874007
_cell_angle_gamma   101.19505858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH44C12N8(ClO5)2
_chemical_formula_sum   'Ni1 H44 C12 N8 Cl2 O10'
_cell_volume   706.89581127
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.86351100  0.52202600  0.18696500  1.0
  H  H2  1  0.13648900  0.47797400  0.81303500  1.0
  H  H3  1  0.80657800  0.61379800  0.22019000  1.0
  H  H4  1  0.19342200  0.38620200  0.77981000  1.0
  H  H5  1  0.87634300  0.37885300  0.67925900  1.0
  H  H6  1  0.12365700  0.62114700  0.32074100  1.0
  H  H7  1  0.80742100  0.08019800  0.80330400  1.0
  H  H8  1  0.19257900  0.91980200  0.19669600  1.0
  H  H9  1  0.79691500  0.37866700  0.85473000  1.0
  H  H10  1  0.20308500  0.62133300  0.14527000  1.0
  H  H11  1  0.88110600  0.19082500  0.02919800  1.0
  H  H12  1  0.11889400  0.80917500  0.97080200  1.0
  H  H13  1  0.54816600  0.64342300  0.67248300  1.0
  H  H14  1  0.45183400  0.35657700  0.32751700  1.0
  H  H15  1  0.66754300  0.83690100  0.62895200  1.0
  H  H16  1  0.33245700  0.16309900  0.37104800  1.0
  H  H17  1  0.58843500  0.94527000  0.77731900  1.0
  H  H18  1  0.41156500  0.05473000  0.22268100  1.0
  H  H19  1  0.70440800  0.04896900  0.68056800  1.0
  H  H20  1  0.29559200  0.95103100  0.31943200  1.0
  H  H21  1  0.98529800  0.19672200  0.62544700  1.0
  H  H22  1  0.01470200  0.80327800  0.37455300  1.0
  H  H23  1  0.14373500  0.33244600  0.63009200  1.0
  H  H24  1  0.85626500  0.66755400  0.36990800  1.0
  H  H25  1  0.36205000  0.38328500  0.56169600  1.0
  H  H26  1  0.63795000  0.61671500  0.43830400  1.0
  H  H27  1  0.36983500  0.29655800  0.49925500  1.0
  H  H28  1  0.63016500  0.70344200  0.50074500  1.0
  H  H29  1  0.36145800  0.65843800  0.99080700  1.0
  H  H30  1  0.63854200  0.34156200  0.00919300  1.0
  H  H31  1  0.36143600  0.02211300  0.84042800  1.0
  H  H32  1  0.63856400  0.97788700  0.15957200  1.0
  H  H33  1  0.99206300  0.07809100  0.54552100  1.0
  H  H34  1  0.00793700  0.92190900  0.45447900  1.0
  H  H35  1  0.15712500  0.11753900  0.49213800  1.0
  H  H36  1  0.84287500  0.88246100  0.50786200  1.0
  H  H37  1  0.36885500  0.53824800  0.90991700  1.0
  H  H38  1  0.63114500  0.46175200  0.09008300  1.0
  H  H39  1  0.37182500  0.81093300  0.69948200  1.0
  H  H40  1  0.62817500  0.18906700  0.30051800  1.0
  H  H41  1  0.15097300  0.48414500  0.98211300  1.0
  H  H42  1  0.84902700  0.51585500  0.01788700  1.0
  H  H43  1  0.98897900  0.71666900  0.82491800  1.0
  H  H44  1  0.01102100  0.28333100  0.17508200  1.0
  C  C45  1  0.10650800  0.18485500  0.65205400  1.0
  C  C46  1  0.89349200  0.81514500  0.34794600  1.0
  C  C47  1  0.32620000  0.23899900  0.58084500  1.0
  C  C48  1  0.67380000  0.76100100  0.41915500  1.0
  C  C49  1  0.32318900  0.87583600  0.86140800  1.0
  C  C50  1  0.67681100  0.12416400  0.13859200  1.0
  C  C51  1  0.11353700  0.06179300  0.57291100  1.0
  C  C52  1  0.88646300  0.93820700  0.42708900  1.0
  C  C53  1  0.32937800  0.75511300  0.78082300  1.0
  C  C54  1  0.67062200  0.24488700  0.21917700  1.0
  C  C55  1  0.11022700  0.70025300  0.85337500  1.0
  C  C56  1  0.88977300  0.29974700  0.14662500  1.0
  N  N57  1  0.16300800  0.26417600  0.54055400  1.0
  N  N58  1  0.83699200  0.73582400  0.45944600  1.0
  N  N59  1  0.38422100  0.94941000  0.75406700  1.0
  N  N60  1  0.61577900  0.05059000  0.24593300  1.0
  N  N61  1  0.15976100  0.89523800  0.82687800  1.0
  N  N62  1  0.84023900  0.10476200  0.17312200  1.0
  N  N63  1  0.16621700  0.76925700  0.74595400  1.0
  N  N64  1  0.83378300  0.23074300  0.25404600  1.0
  Cl  Cl65  1  0.68890500  0.29273500  0.44141100  1.0
  Cl  Cl66  1  0.31109500  0.70726500  0.55858900  1.0
  O  O67  1  0.84730300  0.68833600  0.13855000  1.0
  O  O68  1  0.15269700  0.31166400  0.86145000  1.0
  O  O69  1  0.88365000  0.17719600  0.79782200  1.0
  O  O70  1  0.11635000  0.82280400  0.20217800  1.0
  O  O71  1  0.88906100  0.25925000  0.93940100  1.0
  O  O72  1  0.11093900  0.74075000  0.06059900  1.0
  O  O73  1  0.65268100  0.64206800  0.70579200  1.0
  O  O74  1  0.34731900  0.35793200  0.29420800  1.0
  O  O75  1  0.69733600  0.94530900  0.78277700  1.0
  O  O76  1  0.30266400  0.05469100  0.21722300  1.0

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