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NbPHO5

High-Entropy Materials HEA

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

Basic Information

Formula
NbPHO5
MP-ID
mp-886588
Elements
4
Sites
16
Density
3.4334
g/cm³
Volume
198.18
ų
Cell a
5.3673
Å
Cell b
5.4509
Å
Cell c
7.7012
Å
α Angle
109.70
°
β Angle
105.63
°
γ Angle
97.42
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.7141
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.023790
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

High-Entropy Alloy Features

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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