Nb2Ni4O9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-646749 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Nb2Ni4O9

MP-ID

mp-646749

Elements

Sites

Density

5.7327

g/cm³

Volume

654.15

Å³

Cell a

5.1225

Cell b

8.8125

Cell c

14.4909

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

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
15.83	5.5967	16.2	(0,1,2)
20.05	4.4287	12.2	(1,1,0)
20.15	4.4063	6.2	(0,2,0)
23.54	3.7787	24.6	(1,1,2)
23.63	3.7647	11.6	(0,2,2)
24.57	3.6227	1.7	(0,0,4)
26.60	3.3507	15.0	(0,1,4)
29.44	3.0336	61.7	(1,2,2)
31.92	2.8041	100.0	(1,1,4)
31.98	2.7983	45.8	(0,2,4)
32.90	2.7223	7.6	(0,3,2)
35.03	2.5613	55.8	(2,0,0)
35.22	2.5483	95.2	(1,3,0)
36.59	2.4558	26.6	(1,2,4)
37.23	2.4152	15.3	(0,0,6)
38.66	2.3293	4.7	(0,1,6)
38.66	2.3290	2.4	(2,1,2)
39.49	2.2817	1.2	(0,3,4)
39.84	2.2628	7.4	(2,0,3)
40.00	2.2538	16.6	(1,3,3)
40.75	2.2143	1.1	(2,2,0)
42.70	2.1177	2.4	(2,2,2)
44.53	2.0349	5.2	(2,1,4)
46.39	1.9572	1.8	(1,2,6)

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Energy Properties

Formation Energy/atom

-2.07636

eV/atom

Energy/atom

-7.93335

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-6.8436

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

2.8289

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

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

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9276

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7122

J/mol·K

Ω Parameter

1.5551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8055

smaller = more stable mixing

VEC

5.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.267

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8444

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuvkk aaadwqmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646749

Reference Citation

The crystal structure and related material properties of Nb2Ni4O9 were obtained from the Materials Project database (MP-ID: mp-646749, 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_Nb2Ni4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12253300
_cell_length_b   8.81251500
_cell_length_c   14.49088200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Ni4O9
_chemical_formula_sum   'Nb8 Ni16 O36'
_cell_volume   654.15317566
_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
  Nb  Nb0  1  0.49831000  0.53084900  0.35531500  1.0
  Nb  Nb1  1  0.99831000  0.96915100  0.35531500  1.0
  Nb  Nb2  1  0.00169000  0.96915100  0.85531500  1.0
  Nb  Nb3  1  0.50169000  0.53084900  0.85531500  1.0
  Nb  Nb4  1  0.49831000  0.46915100  0.14468500  1.0
  Nb  Nb5  1  0.99831000  0.03084900  0.14468500  1.0
  Nb  Nb6  1  0.50169000  0.46915100  0.64468500  1.0
  Nb  Nb7  1  0.00169000  0.03084900  0.64468500  1.0
  Ni  Ni8  1  0.99453000  0.66471700  0.00293300  1.0
  Ni  Ni9  1  0.50102800  0.83724300  0.18674800  1.0
  Ni  Ni10  1  0.50547000  0.16471700  0.99706700  1.0
  Ni  Ni11  1  0.99897200  0.33724300  0.81325200  1.0
  Ni  Ni12  1  0.49453000  0.83528300  0.00293300  1.0
  Ni  Ni13  1  0.49897200  0.16275700  0.81325200  1.0
  Ni  Ni14  1  0.50547000  0.83528300  0.50293300  1.0
  Ni  Ni15  1  0.50102800  0.16275700  0.31325200  1.0
  Ni  Ni16  1  0.00102800  0.33724300  0.31325200  1.0
  Ni  Ni17  1  0.00102800  0.66275700  0.18674800  1.0
  Ni  Ni18  1  0.49453000  0.16471700  0.49706700  1.0
  Ni  Ni19  1  0.00547000  0.33528300  0.99706700  1.0
  Ni  Ni20  1  0.99453000  0.33528300  0.49706700  1.0
  Ni  Ni21  1  0.99897200  0.66275700  0.68674800  1.0
  Ni  Ni22  1  0.49897200  0.83724300  0.68674800  1.0
  Ni  Ni23  1  0.00547000  0.66471700  0.50293300  1.0
  O  O24  1  0.64700000  0.35045400  0.74917800  1.0
  O  O25  1  0.82731200  0.83500500  0.59705800  1.0
  O  O26  1  0.67268800  0.33500500  0.40294200  1.0
  O  O27  1  0.32731200  0.66499500  0.59705800  1.0
  O  O28  1  0.20969500  0.50000000  0.75000000  1.0
  O  O29  1  0.17045300  0.17097100  0.07105200  1.0
  O  O30  1  0.32954700  0.32902900  0.57105200  1.0
  O  O31  1  0.83446600  0.50380300  0.58517800  1.0
  O  O32  1  0.82954700  0.17097100  0.57105200  1.0
  O  O33  1  0.67045300  0.32902900  0.07105200  1.0
  O  O34  1  0.32731200  0.33500500  0.90294200  1.0
  O  O35  1  0.17268800  0.16499500  0.40294200  1.0
  O  O36  1  0.66553400  0.99619700  0.08517800  1.0
  O  O37  1  0.35300000  0.35045400  0.24917800  1.0
  O  O38  1  0.33446600  0.99619700  0.58517800  1.0
  O  O39  1  0.14700000  0.85045400  0.75082200  1.0
  O  O40  1  0.67268800  0.66499500  0.09705800  1.0
  O  O41  1  0.16553400  0.49619700  0.41482200  1.0
  O  O42  1  0.32954700  0.67097100  0.92894800  1.0
  O  O43  1  0.79030500  0.50000000  0.25000000  1.0
  O  O44  1  0.85300000  0.14954600  0.24917800  1.0
  O  O45  1  0.85300000  0.85045400  0.25082200  1.0
  O  O46  1  0.64700000  0.64954600  0.75082200  1.0
  O  O47  1  0.83446600  0.49619700  0.91482200  1.0
  O  O48  1  0.29030500  0.00000000  0.25000000  1.0
  O  O49  1  0.16553400  0.50380300  0.08517800  1.0
  O  O50  1  0.17268800  0.83500500  0.09705800  1.0
  O  O51  1  0.66553400  0.00380300  0.41482200  1.0
  O  O52  1  0.70969500  0.00000000  0.75000000  1.0
  O  O53  1  0.17045300  0.82902900  0.42894800  1.0
  O  O54  1  0.67045300  0.67097100  0.42894800  1.0
  O  O55  1  0.33446600  0.00380300  0.91482200  1.0
  O  O56  1  0.14700000  0.14954600  0.74917800  1.0
  O  O57  1  0.82954700  0.82902900  0.92894800  1.0
  O  O58  1  0.35300000  0.64954600  0.25082200  1.0
  O  O59  1  0.82731200  0.16499500  0.90294200  1.0

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