Ni(HO)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626843 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ni(HO)2

MP-ID

mp-626843

Elements

Sites

Density

2.3391

g/cm³

Volume

65.81

Å³

Cell a

3.1620

Cell b

3.1620

Cell c

7.6343

α Angle

86.74

β Angle

86.74

γ Angle

59.78

Space Group

Point Group

Crystal System

Monoclinic

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
11.62	7.6179	100.0	(0,0,0,1)
23.35	3.8089	8.3	(0,0,0,2)
32.74	2.7355	2.8	(1,1,-2,0)
32.80	2.7308	4.1	(1,0,-1,0)
34.53	2.5977	10.2	(1,0,-1,1)
35.28	2.5443	1.5	(1,0,-1,-1)
35.35	2.5393	1.3	(0,0,0,3)
35.59	2.5226	5.6	(1,1,-2,-1)
39.99	2.2545	10.6	(1,0,-1,2)
41.31	2.1858	2.0	(1,0,-1,-2)
41.90	2.1560	4.7	(1,1,-2,-2)
47.22	1.9250	1.3	(1,1,-2,3)
48.13	1.8906	5.6	(1,0,-1,3)
49.83	1.8300	2.6	(1,0,-1,-3)
50.62	1.8031	2.2	(1,1,-2,-3)
57.09	1.6133	1.2	(1,1,-2,4)
58.14	1.5866	2.0	(1,0,-1,4)
58.47	1.5784	3.2	(2,1,-3,0)
58.58	1.5757	1.6	(1,-1,0,0)
59.09	1.5633	2.7	(2,1,-3,1)
59.95	1.5430	2.3	(1,-1,0,1)
60.14	1.5387	2.3	(1,0,-1,-4)
60.58	1.5285	1.9	(2,1,-3,-1)
62.39	1.4883	1.3	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-1.22625

eV/atom

Energy/atom

-5.71953

eV/atom

Energy above Hull

0.0290

eV/atom

Uncorrected Energy

-4.9365

eV/atom

Volume/atom

13.16

Å³

c/a Ratio

2.4144

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

61.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6633

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.395

Family

H-rich Multi-Component

Matrix Element

H · 0.400

Related Tasks

Related computation task IDs (6)

aaabuniq aaaclsfo aaadwdoj aaaefxov aaaeorja aaafcudt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626843

Reference Citation

The crystal structure and related material properties of Ni(HO)2 were obtained from the Materials Project database (MP-ID: mp-626843, 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_Ni(HO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16199723
_cell_length_b   3.16199723
_cell_length_c   7.63428201
_cell_angle_alpha   86.74464263
_cell_angle_beta   86.74464263
_cell_angle_gamma   59.77797647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(HO)2
_chemical_formula_sum   'Ni1 H2 O2'
_cell_volume   65.81308652
_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  0.89767900  0.10232100  0.00000000  1.0
  H  H1  1  0.23385800  0.48716300  0.73989400  1.0
  H  H2  1  0.51283700  0.76614200  0.26010600  1.0
  O  O3  1  0.24063200  0.44852800  0.86642400  1.0
  O  O4  1  0.55147200  0.75936800  0.13357600  1.0

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