V2Ni(H4O5)2

高熵材料 HEA

MP-ID: mp-1049767 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

V2Ni(H4O5)2

MP-ID

mp-1049767

Elements

Sites

Density

2.4429

g/cm³

Volume

446.78

Å³

Cell a

8.3548

Cell b

8.3928

Cell c

7.1273

α Angle

71.89

β Angle

107.94

γ Angle

103.40

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
11.22	7.8864	94.3	(0,1,0)
11.26	7.8582	100.0	(1,0,0)
14.67	6.0389	12.9	(1,-1,0)
15.18	5.8352	43.4	(0,1,1)
15.24	5.8138	36.6	(1,0,-1)
17.08	5.1901	2.6	(1,1,0)
19.73	4.4989	17.4	(0,1,-1)
19.74	4.4982	17.4	(1,0,1)
21.83	4.0712	20.4	(1,1,1)
21.87	4.0644	20.7	(1,1,-1)
22.52	3.9480	12.5	(1,-2,-1)
22.55	3.9432	17.5	(0,2,0)
22.60	3.9343	14.3	(2,-1,-1)
22.63	3.9291	20.9	(2,0,0)
23.67	3.7581	3.1	(1,-2,0)
23.73	3.7489	2.6	(2,-1,0)
26.64	3.3468	1.3	(0,1,2)
26.68	3.3408	1.7	(1,0,-2)
26.78	3.3295	21.7	(1,2,0)
26.83	3.3231	22.3	(2,1,0)
27.23	3.2749	4.3	(0,0,2)
28.71	3.1099	13.3	(1,2,1)
28.80	3.1001	16.7	(2,1,-1)
28.81	3.0989	12.4	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-1.07450

eV/atom

Energy/atom

-5.86445

eV/atom

Energy above Hull

0.5635

eV/atom

Uncorrected Energy

-5.2544

eV/atom

Volume/atom

10.64

Å³

c/a Ratio

0.8531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2609

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.476

Element Family

Metalloid-Nonmetal

Solute Fraction

0.524

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0899

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0612

J/mol·K

Ω Parameter

8.9250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

60.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7030

smaller = more stable mixing

VEC

3.238

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7862

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachsxr aaachtlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1049767

Reference Citation

The crystal structure and related material properties of V2Ni(H4O5)2 were obtained from the Materials Project database (MP-ID: mp-1049767, 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_V2Ni(H4O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35476278
_cell_length_b   8.39284148
_cell_length_c   7.12734134
_cell_angle_alpha   71.88934887
_cell_angle_beta   107.94014031
_cell_angle_gamma   103.39591447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Ni(H4O5)2
_chemical_formula_sum   'V4 Ni2 H16 O20'
_cell_volume   446.78024531
_cell_formula_units_Z   2
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
  V  V0  1  0.13452800  0.93018300  0.69306700  1.0
  V  V1  1  0.93566800  0.14469600  0.80626600  1.0
  V  V2  1  0.86547200  0.06981700  0.30693300  1.0
  V  V3  1  0.06433200  0.85530400  0.19373400  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.50000000  1.0
  H  H6  1  0.57058500  0.36059900  0.81617400  1.0
  H  H7  1  0.35437400  0.57105900  0.67782600  1.0
  H  H8  1  0.42941500  0.63940100  0.18382600  1.0
  H  H9  1  0.64562600  0.42894100  0.32217400  1.0
  H  H10  1  0.25791600  0.66841600  0.83675600  1.0
  H  H11  1  0.64888600  0.23660400  0.67512800  1.0
  H  H12  1  0.74208400  0.33158400  0.16324400  1.0
  H  H13  1  0.35111400  0.76339600  0.32487200  1.0
  H  H14  1  0.42503700  0.13089600  0.08473400  1.0
  H  H15  1  0.13752500  0.46009200  0.40178500  1.0
  H  H16  1  0.57496300  0.86910400  0.91526600  1.0
  H  H17  1  0.86247500  0.53990800  0.59821500  1.0
  H  H18  1  0.69921300  0.50255000  0.26688100  1.0
  H  H19  1  0.50338400  0.69842800  0.22889100  1.0
  H  H20  1  0.30078700  0.49745000  0.73311900  1.0
  H  H21  1  0.49661600  0.30157200  0.77110900  1.0
  O  O22  1  0.10220200  0.97865300  0.91880500  1.0
  O  O23  1  0.98290000  0.10931900  0.56324500  1.0
  O  O24  1  0.89779800  0.02134700  0.08119500  1.0
  O  O25  1  0.01710000  0.89068100  0.43675500  1.0
  O  O26  1  0.01088100  0.34401100  0.82236000  1.0
  O  O27  1  0.32939800  0.01136600  0.67555000  1.0
  O  O28  1  0.98911900  0.65598900  0.17764000  1.0
  O  O29  1  0.67060200  0.98863400  0.32445000  1.0
  O  O30  1  0.84962400  0.29666900  0.17256300  1.0
  O  O31  1  0.30463500  0.85689300  0.33411300  1.0
  O  O32  1  0.15037600  0.70333100  0.82743700  1.0
  O  O33  1  0.69536500  0.14310700  0.66588700  1.0
  O  O34  1  0.42325900  0.21013900  0.30721800  1.0
  O  O35  1  0.20991800  0.42429700  0.19085900  1.0
  O  O36  1  0.57674100  0.78986100  0.69278200  1.0
  O  O37  1  0.79008200  0.57570300  0.80914100  1.0
  O  O38  1  0.55365000  0.75597900  0.88979800  1.0
  O  O39  1  0.75646000  0.56530800  0.60788300  1.0
  O  O40  1  0.44635000  0.24402100  0.11020200  1.0
  O  O41  1  0.24354000  0.43469200  0.39211700  1.0

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