NbPHO5

高熵材料 HEA

MP-ID: mp-886588 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NbPHO5

MP-ID

mp-886588

Elements

Sites

Density

3.4334

g/cm³

Volume

198.18

Å³

Cell a

5.3673

Cell b

5.4509

Cell c

7.7012

α Angle

109.70

β Angle

105.63

γ Angle

97.42

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
12.96	6.8312	1.4	(0,0,1)
17.49	5.0718	72.0	(0,1,-1)
17.69	5.0146	28.4	(1,0,0)
17.82	4.9786	45.7	(0,1,0)
18.10	4.9011	100.0	(1,0,-1)
21.89	4.0596	64.7	(1,-1,0)
24.99	3.5629	19.9	(1,-1,1)
25.31	3.5188	46.4	(1,0,1)
25.93	3.4366	45.8	(0,1,1)
26.05	3.4211	17.4	(1,-1,-1)
26.09	3.4156	16.8	(0,0,2)
28.15	3.1695	16.0	(1,1,0)
28.27	3.1571	66.7	(1,1,-2)
33.16	2.7016	2.7	(0,2,-1)
33.50	2.6752	34.0	(1,-1,2)
33.70	2.6597	4.3	(2,0,-1)
35.11	2.5561	30.4	(1,-1,-2)
35.40	2.5359	33.9	(0,2,-2)
35.63	2.5199	8.1	(1,-2,1)
35.81	2.5073	72.7	(2,0,0)
35.99	2.4957	3.4	(2,-1,0)
36.08	2.4893	39.6	(0,2,0)
36.19	2.4824	10.1	(1,-2,0)
36.32	2.4736	3.0	(1,1,1)

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Energy Properties

Formation Energy/atom

0.67718

eV/atom

Energy/atom

-4.77929

eV/atom

Energy above Hull

3.2491

eV/atom

Uncorrected Energy

-4.6787

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.4348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

2.4209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7196

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.546

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabylno aaabzhxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886588

Reference Citation

The crystal structure and related material properties of NbPHO5 were obtained from the Materials Project database (MP-ID: mp-886588, 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_NbPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36730300
_cell_length_b   5.45087127
_cell_length_c   7.70121982
_cell_angle_alpha   109.69824862
_cell_angle_beta   105.62564922
_cell_angle_gamma   97.42068858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPHO5
_chemical_formula_sum   'Nb2 P2 H2 O10'
_cell_volume   198.18418645
_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
  Nb  Nb0  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.09983100  0.41999000  0.22823200  1.0
  P  P3  1  0.90016900  0.58001000  0.77176800  1.0
  H  H4  1  0.30305100  0.64303000  0.33392300  1.0
  H  H5  1  0.69694900  0.35697000  0.66607700  1.0
  O  O6  1  0.44231600  0.25046400  0.71840000  1.0
  O  O7  1  0.90291000  0.42452900  0.37573100  1.0
  O  O8  1  0.06425500  0.98872600  0.65895700  1.0
  O  O9  1  0.54699800  0.67578300  0.07694500  1.0
  O  O10  1  0.00732100  0.56712800  0.12179300  1.0
  O  O11  1  0.99267900  0.43287200  0.87820700  1.0
  O  O12  1  0.45300200  0.32421700  0.92305500  1.0
  O  O13  1  0.93574500  0.01127400  0.34104300  1.0
  O  O14  1  0.09709000  0.57547100  0.62426900  1.0
  O  O15  1  0.55768400  0.74953600  0.28160000  1.0

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